N-[(1S,2R)-2-[[6-[2-chloro-5-(2-cyclopropylacetyl)phenyl]quinazolin-2-yl]amino]cyclopentyl]prop-2-ynamide;N-[(1S,2R)-2-[[6-[2-chloro-5-(2-methoxyacetyl)phenyl]quinazolin-2-yl]amino]cyclopentyl]prop-2-ynamide;N-[(1S,2R)-2-[[6-[3-(2-cyclopropylacetyl)-5-methoxyphenyl]quinazolin-2-yl]amino]cyclopentyl]prop-2-ynamide;N-[2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]cyclobutyl]prop-2-enamide;N-[2-[[6-(2,6-dichloro-3-ethyl-5-methoxyphenyl)quinazolin-2-yl]amino]cyclobutyl]prop-2-ynamide

C127H120Cl6N20O13 — CID 158378833

IUPACN-[(1S,2R)-2-[[6-[2-chloro-5-(2-cyclopropylacetyl)phenyl]quinazolin-2-yl]amino]cyclopentyl]prop-2-ynamide;N-[(1S,2R)-2-[[6-[2-chloro-5-(2-methoxyacetyl)phenyl]quinazolin-2-yl]amino]cyclopentyl]prop-2-ynamide;N-[(1S,2R)-2-[[6-[3-(2-cyclopropylacetyl)-5-methoxyphenyl]quinazolin-2-yl]amino]cyclopentyl]prop-2-ynamide;N-[2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]cyclobutyl]prop-2-enamide;N-[2-[[6-(2,6-dichloro-3-ethyl-5-methoxyphenyl)quinazolin-2-yl]amino]cyclobutyl]prop-2-ynamide
SMILESC#CC(=O)NC1CCC1Nc1ncc2cc(-c3c(Cl)c(CC)cc(OC)c3Cl)ccc2n1.C#CC(=O)N[C@H]1CCC[C@H]1Nc1ncc2cc(-c3cc(C(=O)CC4CC4)ccc3Cl)ccc2n1.C#CC(=O)N[C@H]1CCC[C@H]1Nc1ncc2cc(-c3cc(C(=O)COC)ccc3Cl)ccc2n1.C#CC(=O)N[C@H]1CCC[C@H]1Nc1ncc2cc(-c3cc(OC)cc(C(=O)CC4CC4)c3)ccc2n1.C=CC(=O)NC1CCC1Nc1ncc2cc(-c3c(Cl)c(OC)cc(OC)c3Cl)ccc2n1
InChIInChI=1S/C28H28N4O3.C27H25ClN4O2.C25H23ClN4O3.C24H22Cl2N4O2.C23H22Cl2N4O3/c1-3-27(34)30-24-5-4-6-25(24)32-28-29-16-21-12-18(9-10-23(21)31-28)19-13-20(15-22(14-19)35-2)26(33)11-17-7-8-17;1-2-26(34)30-23-4-3-5-24(23)32-27-29-15-19-13-17(9-11-22(19)31-27)20-14-18(8-10-21(20)28)25(33)12-16-6-7-16;1-3-24(32)28-21-5-4-6-22(21)30-25-27-13-17-11-15(8-10-20(17)29-25)18-12-16(7-9-19(18)26)23(31)14-33-2;1-4-13-11-19(32-3)23(26)21(22(13)25)14-6-7-16-15(10-14)12-27-24(29-16)30-18-9-8-17(18)28-20(31)5-2;1-4-19(30)27-15-7-8-16(15)29-23-26-11-13-9-12(5-6-14(13)28-23)20-21(24)17(31-2)10-18(32-3)22(20)25/h1,9-10,12-17,24-25H,4-8,11H2,2H3,(H,30,34)(H,29,31,32);1,8-11,13-16,23-24H,3-7,12H2,(H,30,34)(H,29,31,32);1,7-13,21-22H,4-6,14H2,2H3,(H,28,32)(H,27,29,30);2,6-7,10-12,17-18H,4,8-9H2,1,3H3,(H,28,31)(H,27,29,30);4-6,9-11,15-16H,1,7-8H2,2-3H3,(H,27,30)(H,26,28,29)/t24-,25+;23-,24+;21-,22+;;/m000../s1
InChIKeyGVNPIIVYZDPKTJ-MHTOAMEGSA-N
MW2347.20 g/mol
LogP22.98
Rot. Bonds35

About N-[(1S,2R)-2-[[6-[2-chloro-5-(2-cyclopropylacetyl)phenyl]quinazolin-2-yl]amino]cyclopentyl]prop-2-ynamide;N-[(1S,2R)-2-[[6-[2-chloro-5-(2-methoxyacetyl)phenyl]quinazolin-2-yl]amino]cyclopentyl]prop-2-ynamide;N-[(1S,2R)-2-[[6-[3-(2-cyclopropylacetyl)-5-methoxyphenyl]quinazolin-2-yl]amino]cyclopentyl]prop-2-ynamide;N-[2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]cyclobutyl]prop-2-enamide;N-[2-[[6-(2,6-dichloro-3-ethyl-5-methoxyphenyl)quinazolin-2-yl]amino]cyclobutyl]prop-2-ynamide

N-[(1S,2R)-2-[[6-[2-chloro-5-(2-cyclopropylacetyl)phenyl]quinazolin-2-yl]amino]cyclopentyl]prop-2-ynamide;N-[(1S,2R)-2-[[6-[2-chloro-5-(2-methoxyacetyl)phenyl]quinazolin-2-yl]amino]cyclopentyl]prop-2-ynamide;N-[(1S,2R)-2-[[6-[3-(2-cyclopropylacetyl)-5-methoxyphenyl]quinazolin-2-yl]amino]cyclopentyl]prop-2-ynamide;N-[2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]cyclobutyl]prop-2-enamide;N-[2-[[6-(2,6-dichloro-3-ethyl-5-methoxyphenyl)quinazolin-2-yl]amino]cyclobutyl]prop-2-ynamide (PubChem CID 158378833) has the molecular formula C127H120Cl6N20O13 and a molecular weight of 2347.20 g/mol. Its IUPAC name is N-[(1S,2R)-2-[[6-[2-chloro-5-(2-cyclopropylacetyl)phenyl]quinazolin-2-yl]amino]cyclopentyl]prop-2-ynamide;N-[(1S,2R)-2-[[6-[2-chloro-5-(2-methoxyacetyl)phenyl]quinazolin-2-yl]amino]cyclopentyl]prop-2-ynamide;N-[(1S,2R)-2-[[6-[3-(2-cyclopropylacetyl)-5-methoxyphenyl]quinazolin-2-yl]amino]cyclopentyl]prop-2-ynamide;N-[2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]cyclobutyl]prop-2-enamide;N-[2-[[6-(2,6-dichloro-3-ethyl-5-methoxyphenyl)quinazolin-2-yl]amino]cyclobutyl]prop-2-ynamide.

Molecular Properties

Compound NameN-[(1S,2R)-2-[[6-[2-chloro-5-(2-cyclopropylacetyl)phenyl]quinazolin-2-yl]amino]cyclopentyl]prop-2-ynamide;N-[(1S,2R)-2-[[6-[2-chloro-5-(2-methoxyacetyl)phenyl]quinazolin-2-yl]amino]cyclopentyl]prop-2-ynamide;N-[(1S,2R)-2-[[6-[3-(2-cyclopropylacetyl)-5-methoxyphenyl]quinazolin-2-yl]amino]cyclopentyl]prop-2-ynamide;N-[2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]cyclobutyl]prop-2-enamide;N-[2-[[6-(2,6-dichloro-3-ethyl-5-methoxyphenyl)quinazolin-2-yl]amino]cyclobutyl]prop-2-ynamide
PubChem CID158378833
Molecular FormulaC127H120Cl6N20O13
Molecular Weight2347.20 g/mol
Exact Mass2342.75
IUPAC NameN-[(1S,2R)-2-[[6-[2-chloro-5-(2-cyclopropylacetyl)phenyl]quinazolin-2-yl]amino]cyclopentyl]prop-2-ynamide;N-[(1S,2R)-2-[[6-[2-chloro-5-(2-methoxyacetyl)phenyl]quinazolin-2-yl]amino]cyclopentyl]prop-2-ynamide;N-[(1S,2R)-2-[[6-[3-(2-cyclopropylacetyl)-5-methoxyphenyl]quinazolin-2-yl]amino]cyclopentyl]prop-2-ynamide;N-[2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]cyclobutyl]prop-2-enamide;N-[2-[[6-(2,6-dichloro-3-ethyl-5-methoxyphenyl)quinazolin-2-yl]amino]cyclobutyl]prop-2-ynamide
SMILESC#CC(=O)NC1CCC1Nc1ncc2cc(-c3c(Cl)c(CC)cc(OC)c3Cl)ccc2n1.C#CC(=O)N[C@H]1CCC[C@H]1Nc1ncc2cc(-c3cc(C(=O)CC4CC4)ccc3Cl)ccc2n1.C#CC(=O)N[C@H]1CCC[C@H]1Nc1ncc2cc(-c3cc(C(=O)COC)ccc3Cl)ccc2n1.C#CC(=O)N[C@H]1CCC[C@H]1Nc1ncc2cc(-c3cc(OC)cc(C(=O)CC4CC4)c3)ccc2n1.C=CC(=O)NC1CCC1Nc1ncc2cc(-c3c(Cl)c(OC)cc(OC)c3Cl)ccc2n1
InChIInChI=1S/C28H28N4O3.C27H25ClN4O2.C25H23ClN4O3.C24H22Cl2N4O2.C23H22Cl2N4O3/c1-3-27(34)30-24-5-4-6-25(24)32-28-29-16-21-12-18(9-10-23(21)31-28)19-13-20(15-22(14-19)35-2)26(33)11-17-7-8-17;1-2-26(34)30-23-4-3-5-24(23)32-27-29-15-19-13-17(9-11-22(19)31-27)20-14-18(8-10-21(20)28)25(33)12-16-6-7-16;1-3-24(32)28-21-5-4-6-22(21)30-25-27-13-17-11-15(8-10-20(17)29-25)18-12-16(7-9-19(18)26)23(31)14-33-2;1-4-13-11-19(32-3)23(26)21(22(13)25)14-6-7-16-15(10-14)12-27-24(29-16)30-18-9-8-17(18)28-20(31)5-2;1-4-19(30)27-15-7-8-16(15)29-23-26-11-13-9-12(5-6-14(13)28-23)20-21(24)17(31-2)10-18(32-3)22(20)25/h1,9-10,12-17,24-25H,4-8,11H2,2H3,(H,30,34)(H,29,31,32);1,8-11,13-16,23-24H,3-7,12H2,(H,30,34)(H,29,31,32);1,7-13,21-22H,4-6,14H2,2H3,(H,28,32)(H,27,29,30);2,6-7,10-12,17-18H,4,8-9H2,1,3H3,(H,28,31)(H,27,29,30);4-6,9-11,15-16H,1,7-8H2,2-3H3,(H,27,30)(H,26,28,29)/t24-,25+;23-,24+;21-,22+;;/m000../s1
InChIKeyGVNPIIVYZDPKTJ-MHTOAMEGSA-N
XLogP22.98
TPSA431.91 Ų
H-Bond Donors10
H-Bond Acceptors28
Rotatable Bonds35
Heavy Atoms166
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002347.20
LogP ≤ 522.98
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1028

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze N-[(1S,2R)-2-[[6-[2-chloro-5-(2-cyclopropylacetyl)phenyl]quinazolin-2-yl]amino]cyclopentyl]prop-2-ynamide;N-[(1S,2R)-2-[[6-[2-chloro-5-(2-methoxyacetyl)phenyl]quinazolin-2-yl]amino]cyclopentyl]prop-2-ynamide;N-[(1S,2R)-2-[[6-[3-(2-cyclopropylacetyl)-5-methoxyphenyl]quinazolin-2-yl]amino]cyclopentyl]prop-2-ynamide;N-[2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]cyclobutyl]prop-2-enamide;N-[2-[[6-(2,6-dichloro-3-ethyl-5-methoxyphenyl)quinazolin-2-yl]amino]cyclobutyl]prop-2-ynamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(1S,2R)-2-[[6-[2-chloro-5-(2-cyclopropylacetyl)phenyl]quinazolin-2-yl]amino]cyclopentyl]prop-2-ynamide;N-[(1S,2R)-2-[[6-[2-chloro-5-(2-methoxyacetyl)phenyl]quinazolin-2-yl]amino]cyclopentyl]prop-2-ynamide;N-[(1S,2R)-2-[[6-[3-(2-cyclopropylacetyl)-5-methoxyphenyl]quinazolin-2-yl]amino]cyclopentyl]prop-2-ynamide;N-[2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]cyclobutyl]prop-2-enamide;N-[2-[[6-(2,6-dichloro-3-ethyl-5-methoxyphenyl)quinazolin-2-yl]amino]cyclobutyl]prop-2-ynamide?
The IUPAC name of N-[(1S,2R)-2-[[6-[2-chloro-5-(2-cyclopropylacetyl)phenyl]quinazolin-2-yl]amino]cyclopentyl]prop-2-ynamide;N-[(1S,2R)-2-[[6-[2-chloro-5-(2-methoxyacetyl)phenyl]quinazolin-2-yl]amino]cyclopentyl]prop-2-ynamide;N-[(1S,2R)-2-[[6-[3-(2-cyclopropylacetyl)-5-methoxyphenyl]quinazolin-2-yl]amino]cyclopentyl]prop-2-ynamide;N-[2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]cyclobutyl]prop-2-enamide;N-[2-[[6-(2,6-dichloro-3-ethyl-5-methoxyphenyl)quinazolin-2-yl]amino]cyclobutyl]prop-2-ynamide (CID 158378833) is N-[(1S,2R)-2-[[6-[2-chloro-5-(2-cyclopropylacetyl)phenyl]quinazolin-2-yl]amino]cyclopentyl]prop-2-ynamide;N-[(1S,2R)-2-[[6-[2-chloro-5-(2-methoxyacetyl)phenyl]quinazolin-2-yl]amino]cyclopentyl]prop-2-ynamide;N-[(1S,2R)-2-[[6-[3-(2-cyclopropylacetyl)-5-methoxyphenyl]quinazolin-2-yl]amino]cyclopentyl]prop-2-ynamide;N-[2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]cyclobutyl]prop-2-enamide;N-[2-[[6-(2,6-dichloro-3-ethyl-5-methoxyphenyl)quinazolin-2-yl]amino]cyclobutyl]prop-2-ynamide.
What is the SMILES notation for N-[(1S,2R)-2-[[6-[2-chloro-5-(2-cyclopropylacetyl)phenyl]quinazolin-2-yl]amino]cyclopentyl]prop-2-ynamide;N-[(1S,2R)-2-[[6-[2-chloro-5-(2-methoxyacetyl)phenyl]quinazolin-2-yl]amino]cyclopentyl]prop-2-ynamide;N-[(1S,2R)-2-[[6-[3-(2-cyclopropylacetyl)-5-methoxyphenyl]quinazolin-2-yl]amino]cyclopentyl]prop-2-ynamide;N-[2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]cyclobutyl]prop-2-enamide;N-[2-[[6-(2,6-dichloro-3-ethyl-5-methoxyphenyl)quinazolin-2-yl]amino]cyclobutyl]prop-2-ynamide?
The canonical SMILES for N-[(1S,2R)-2-[[6-[2-chloro-5-(2-cyclopropylacetyl)phenyl]quinazolin-2-yl]amino]cyclopentyl]prop-2-ynamide;N-[(1S,2R)-2-[[6-[2-chloro-5-(2-methoxyacetyl)phenyl]quinazolin-2-yl]amino]cyclopentyl]prop-2-ynamide;N-[(1S,2R)-2-[[6-[3-(2-cyclopropylacetyl)-5-methoxyphenyl]quinazolin-2-yl]amino]cyclopentyl]prop-2-ynamide;N-[2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]cyclobutyl]prop-2-enamide;N-[2-[[6-(2,6-dichloro-3-ethyl-5-methoxyphenyl)quinazolin-2-yl]amino]cyclobutyl]prop-2-ynamide is C#CC(=O)NC1CCC1Nc1ncc2cc(-c3c(Cl)c(CC)cc(OC)c3Cl)ccc2n1.C#CC(=O)N[C@H]1CCC[C@H]1Nc1ncc2cc(-c3cc(C(=O)CC4CC4)ccc3Cl)ccc2n1.C#CC(=O)N[C@H]1CCC[C@H]1Nc1ncc2cc(-c3cc(C(=O)COC)ccc3Cl)ccc2n1.C#CC(=O)N[C@H]1CCC[C@H]1Nc1ncc2cc(-c3cc(OC)cc(C(=O)CC4CC4)c3)ccc2n1.C=CC(=O)NC1CCC1Nc1ncc2cc(-c3c(Cl)c(OC)cc(OC)c3Cl)ccc2n1.
What is the InChIKey of N-[(1S,2R)-2-[[6-[2-chloro-5-(2-cyclopropylacetyl)phenyl]quinazolin-2-yl]amino]cyclopentyl]prop-2-ynamide;N-[(1S,2R)-2-[[6-[2-chloro-5-(2-methoxyacetyl)phenyl]quinazolin-2-yl]amino]cyclopentyl]prop-2-ynamide;N-[(1S,2R)-2-[[6-[3-(2-cyclopropylacetyl)-5-methoxyphenyl]quinazolin-2-yl]amino]cyclopentyl]prop-2-ynamide;N-[2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]cyclobutyl]prop-2-enamide;N-[2-[[6-(2,6-dichloro-3-ethyl-5-methoxyphenyl)quinazolin-2-yl]amino]cyclobutyl]prop-2-ynamide?
The InChIKey is GVNPIIVYZDPKTJ-MHTOAMEGSA-N. The full InChI is InChI=1S/C28H28N4O3.C27H25ClN4O2.C25H23ClN4O3.C24H22Cl2N4O2.C23H22Cl2N4O3/c1-3-27(34)30-24-5-4-6-25(24)32-28-29-16-21-12-18(9-10-23(21)31-28)19-13-20(15-22(14-19)35-2)26(33)11-17-7-8-17;1-2-26(34)30-23-4-3-5-24(23)32-27-29-15-19-13-17(9-11-22(19)31-27)20-14-18(8-10-21(20)28)25(33)12-16-6-7-16;1-3-24(32)28-21-5-4-6-22(21)30-25-27-13-17-11-15(8-10-20(17)29-25)18-12-16(7-9-19(18)26)23(31)14-33-2;1-4-13-11-19(32-3)23(26)21(22(13)25)14-6-7-16-15(10-14)12-27-24(29-16)30-18-9-8-17(18)28-20(31)5-2;1-4-19(30)27-15-7-8-16(15)29-23-26-11-13-9-12(5-6-14(13)28-23)20-21(24)17(31-2)10-18(32-3)22(20)25/h1,9-10,12-17,24-25H,4-8,11H2,2H3,(H,30,34)(H,29,31,32);1,8-11,13-16,23-24H,3-7,12H2,(H,30,34)(H,29,31,32);1,7-13,21-22H,4-6,14H2,2H3,(H,28,32)(H,27,29,30);2,6-7,10-12,17-18H,4,8-9H2,1,3H3,(H,28,31)(H,27,29,30);4-6,9-11,15-16H,1,7-8H2,2-3H3,(H,27,30)(H,26,28,29)/t24-,25+;23-,24+;21-,22+;;/m000../s1.
What are the key properties of N-[(1S,2R)-2-[[6-[2-chloro-5-(2-cyclopropylacetyl)phenyl]quinazolin-2-yl]amino]cyclopentyl]prop-2-ynamide;N-[(1S,2R)-2-[[6-[2-chloro-5-(2-methoxyacetyl)phenyl]quinazolin-2-yl]amino]cyclopentyl]prop-2-ynamide;N-[(1S,2R)-2-[[6-[3-(2-cyclopropylacetyl)-5-methoxyphenyl]quinazolin-2-yl]amino]cyclopentyl]prop-2-ynamide;N-[2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]cyclobutyl]prop-2-enamide;N-[2-[[6-(2,6-dichloro-3-ethyl-5-methoxyphenyl)quinazolin-2-yl]amino]cyclobutyl]prop-2-ynamide?
N-[(1S,2R)-2-[[6-[2-chloro-5-(2-cyclopropylacetyl)phenyl]quinazolin-2-yl]amino]cyclopentyl]prop-2-ynamide;N-[(1S,2R)-2-[[6-[2-chloro-5-(2-methoxyacetyl)phenyl]quinazolin-2-yl]amino]cyclopentyl]prop-2-ynamide;N-[(1S,2R)-2-[[6-[3-(2-cyclopropylacetyl)-5-methoxyphenyl]quinazolin-2-yl]amino]cyclopentyl]prop-2-ynamide;N-[2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]cyclobutyl]prop-2-enamide;N-[2-[[6-(2,6-dichloro-3-ethyl-5-methoxyphenyl)quinazolin-2-yl]amino]cyclobutyl]prop-2-ynamide has a molecular weight of 2347.20 g/mol, XLogP of 22.98, 35 rotatable bonds, 10 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,2R)-2-[[6-[2-chloro-5-(2-cyclopropylacetyl)phenyl]quinazolin-2-yl]amino]cyclopentyl]prop-2-ynamide;N-[(1S,2R)-2-[[6-[2-chloro-5-(2-methoxyacetyl)phenyl]quinazolin-2-yl]amino]cyclopentyl]prop-2-ynamide;N-[(1S,2R)-2-[[6-[3-(2-cyclopropylacetyl)-5-methoxyphenyl]quinazolin-2-yl]amino]cyclopentyl]prop-2-ynamide;N-[2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]cyclobutyl]prop-2-enamide;N-[2-[[6-(2,6-dichloro-3-ethyl-5-methoxyphenyl)quinazolin-2-yl]amino]cyclobutyl]prop-2-ynamide is sourced from PubChem (CID 158378833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).