N-[3-(2-aminoethoxy)-5-(1-methylpyrazol-4-yl)phenyl]-6-bromo-8-chloroquinazolin-2-amine;N-[3-(2-aminoethoxy)-5-(1-methylpyrazol-4-yl)phenyl]-8-chloro-6-ethynylquinazolin-2-amine;2-(dimethylamino)-1-[(3S)-3-[3-[(6-ethynylquinazolin-2-yl)amino]-5-(1-methylpyrazol-4-yl)phenoxy]pyrrolidin-1-yl]ethanone;1-[(3S)-3-[3-[(6-ethynylquinazolin-2-yl)amino]-5-(1-methylpyrazol-4-yl)phenoxy]pyrrolidin-1-yl]-2-pyrrolidin-1-ylethanone

C100H97BrCl2N26O6 — CID 158031768

IUPACN-[3-(2-aminoethoxy)-5-(1-methylpyrazol-4-yl)phenyl]-6-bromo-8-chloroquinazolin-2-amine;N-[3-(2-aminoethoxy)-5-(1-methylpyrazol-4-yl)phenyl]-8-chloro-6-ethynylquinazolin-2-amine;2-(dimethylamino)-1-[(3S)-3-[3-[(6-ethynylquinazolin-2-yl)amino]-5-(1-methylpyrazol-4-yl)phenoxy]pyrrolidin-1-yl]ethanone;1-[(3S)-3-[3-[(6-ethynylquinazolin-2-yl)amino]-5-(1-methylpyrazol-4-yl)phenoxy]pyrrolidin-1-yl]-2-pyrrolidin-1-ylethanone
SMILESC#Cc1cc(Cl)c2nc(Nc3cc(OCCN)cc(-c4cnn(C)c4)c3)ncc2c1.C#Cc1ccc2nc(Nc3cc(O[C@H]4CCN(C(=O)CN(C)C)C4)cc(-c4cnn(C)c4)c3)ncc2c1.C#Cc1ccc2nc(Nc3cc(O[C@H]4CCN(C(=O)CN5CCCC5)C4)cc(-c4cnn(C)c4)c3)ncc2c1.Cn1cc(-c2cc(Nc3ncc4cc(Br)cc(Cl)c4n3)cc(OCCN)c2)cn1
InChIInChI=1S/C30H31N7O2.C28H29N7O2.C22H19ClN6O.C20H18BrClN6O/c1-3-21-6-7-28-23(12-21)16-31-30(34-28)33-25-13-22(24-17-32-35(2)18-24)14-27(15-25)39-26-8-11-37(19-26)29(38)20-36-9-4-5-10-36;1-5-19-6-7-26-21(10-19)14-29-28(32-26)31-23-11-20(22-15-30-34(4)16-22)12-25(13-23)37-24-8-9-35(17-24)27(36)18-33(2)3;1-3-14-6-16-11-25-22(28-21(16)20(23)7-14)27-18-8-15(17-12-26-29(2)13-17)9-19(10-18)30-5-4-24;1-28-11-14(10-25-28)12-5-16(8-17(6-12)29-3-2-23)26-20-24-9-13-4-15(21)7-18(22)19(13)27-20/h1,6-7,12-18,26H,4-5,8-11,19-20H2,2H3,(H,31,33,34);1,6-7,10-16,24H,8-9,17-18H2,2-4H3,(H,29,31,32);1,6-13H,4-5,24H2,2H3,(H,25,27,28);4-11H,2-3,23H2,1H3,(H,24,26,27)/t26-;24-;;/m00../s1
InChIKeyFHGMJUCZCZMDTN-FCBNLZSOSA-N
MW1909.86 g/mol
LogP15.40
Rot. Bonds26

About N-[3-(2-aminoethoxy)-5-(1-methylpyrazol-4-yl)phenyl]-6-bromo-8-chloroquinazolin-2-amine;N-[3-(2-aminoethoxy)-5-(1-methylpyrazol-4-yl)phenyl]-8-chloro-6-ethynylquinazolin-2-amine;2-(dimethylamino)-1-[(3S)-3-[3-[(6-ethynylquinazolin-2-yl)amino]-5-(1-methylpyrazol-4-yl)phenoxy]pyrrolidin-1-yl]ethanone;1-[(3S)-3-[3-[(6-ethynylquinazolin-2-yl)amino]-5-(1-methylpyrazol-4-yl)phenoxy]pyrrolidin-1-yl]-2-pyrrolidin-1-ylethanone

N-[3-(2-aminoethoxy)-5-(1-methylpyrazol-4-yl)phenyl]-6-bromo-8-chloroquinazolin-2-amine;N-[3-(2-aminoethoxy)-5-(1-methylpyrazol-4-yl)phenyl]-8-chloro-6-ethynylquinazolin-2-amine;2-(dimethylamino)-1-[(3S)-3-[3-[(6-ethynylquinazolin-2-yl)amino]-5-(1-methylpyrazol-4-yl)phenoxy]pyrrolidin-1-yl]ethanone;1-[(3S)-3-[3-[(6-ethynylquinazolin-2-yl)amino]-5-(1-methylpyrazol-4-yl)phenoxy]pyrrolidin-1-yl]-2-pyrrolidin-1-ylethanone (PubChem CID 158031768) has the molecular formula C100H97BrCl2N26O6 and a molecular weight of 1909.86 g/mol. Its IUPAC name is N-[3-(2-aminoethoxy)-5-(1-methylpyrazol-4-yl)phenyl]-6-bromo-8-chloroquinazolin-2-amine;N-[3-(2-aminoethoxy)-5-(1-methylpyrazol-4-yl)phenyl]-8-chloro-6-ethynylquinazolin-2-amine;2-(dimethylamino)-1-[(3S)-3-[3-[(6-ethynylquinazolin-2-yl)amino]-5-(1-methylpyrazol-4-yl)phenoxy]pyrrolidin-1-yl]ethanone;1-[(3S)-3-[3-[(6-ethynylquinazolin-2-yl)amino]-5-(1-methylpyrazol-4-yl)phenoxy]pyrrolidin-1-yl]-2-pyrrolidin-1-ylethanone.

Molecular Properties

Compound NameN-[3-(2-aminoethoxy)-5-(1-methylpyrazol-4-yl)phenyl]-6-bromo-8-chloroquinazolin-2-amine;N-[3-(2-aminoethoxy)-5-(1-methylpyrazol-4-yl)phenyl]-8-chloro-6-ethynylquinazolin-2-amine;2-(dimethylamino)-1-[(3S)-3-[3-[(6-ethynylquinazolin-2-yl)amino]-5-(1-methylpyrazol-4-yl)phenoxy]pyrrolidin-1-yl]ethanone;1-[(3S)-3-[3-[(6-ethynylquinazolin-2-yl)amino]-5-(1-methylpyrazol-4-yl)phenoxy]pyrrolidin-1-yl]-2-pyrrolidin-1-ylethanone
PubChem CID158031768
Molecular FormulaC100H97BrCl2N26O6
Molecular Weight1909.86 g/mol
Exact Mass1906.66
IUPAC NameN-[3-(2-aminoethoxy)-5-(1-methylpyrazol-4-yl)phenyl]-6-bromo-8-chloroquinazolin-2-amine;N-[3-(2-aminoethoxy)-5-(1-methylpyrazol-4-yl)phenyl]-8-chloro-6-ethynylquinazolin-2-amine;2-(dimethylamino)-1-[(3S)-3-[3-[(6-ethynylquinazolin-2-yl)amino]-5-(1-methylpyrazol-4-yl)phenoxy]pyrrolidin-1-yl]ethanone;1-[(3S)-3-[3-[(6-ethynylquinazolin-2-yl)amino]-5-(1-methylpyrazol-4-yl)phenoxy]pyrrolidin-1-yl]-2-pyrrolidin-1-ylethanone
SMILESC#Cc1cc(Cl)c2nc(Nc3cc(OCCN)cc(-c4cnn(C)c4)c3)ncc2c1.C#Cc1ccc2nc(Nc3cc(O[C@H]4CCN(C(=O)CN(C)C)C4)cc(-c4cnn(C)c4)c3)ncc2c1.C#Cc1ccc2nc(Nc3cc(O[C@H]4CCN(C(=O)CN5CCCC5)C4)cc(-c4cnn(C)c4)c3)ncc2c1.Cn1cc(-c2cc(Nc3ncc4cc(Br)cc(Cl)c4n3)cc(OCCN)c2)cn1
InChIInChI=1S/C30H31N7O2.C28H29N7O2.C22H19ClN6O.C20H18BrClN6O/c1-3-21-6-7-28-23(12-21)16-31-30(34-28)33-25-13-22(24-17-32-35(2)18-24)14-27(15-25)39-26-8-11-37(19-26)29(38)20-36-9-4-5-10-36;1-5-19-6-7-26-21(10-19)14-29-28(32-26)31-23-11-20(22-15-30-34(4)16-22)12-25(13-23)37-24-8-9-35(17-24)27(36)18-33(2)3;1-3-14-6-16-11-25-22(28-21(16)20(23)7-14)27-18-8-15(17-12-26-29(2)13-17)9-19(10-18)30-5-4-24;1-28-11-14(10-25-28)12-5-16(8-17(6-12)29-3-2-23)26-20-24-9-13-4-15(21)7-18(22)19(13)27-20/h1,6-7,12-18,26H,4-5,8-11,19-20H2,2H3,(H,31,33,34);1,6-7,10-16,24H,8-9,17-18H2,2-4H3,(H,29,31,32);1,6-13H,4-5,24H2,2H3,(H,25,27,28);4-11H,2-3,23H2,1H3,(H,24,26,27)/t26-;24-;;/m00../s1
InChIKeyFHGMJUCZCZMDTN-FCBNLZSOSA-N
XLogP15.40
TPSA358.58 Ų
H-Bond Donors6
H-Bond Acceptors30
Rotatable Bonds26
Heavy Atoms135
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001909.86
LogP ≤ 515.40
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1030

Computed Properties (RDKit)

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

Analyze N-[3-(2-aminoethoxy)-5-(1-methylpyrazol-4-yl)phenyl]-6-bromo-8-chloroquinazolin-2-amine;N-[3-(2-aminoethoxy)-5-(1-methylpyrazol-4-yl)phenyl]-8-chloro-6-ethynylquinazolin-2-amine;2-(dimethylamino)-1-[(3S)-3-[3-[(6-ethynylquinazolin-2-yl)amino]-5-(1-methylpyrazol-4-yl)phenoxy]pyrrolidin-1-yl]ethanone;1-[(3S)-3-[3-[(6-ethynylquinazolin-2-yl)amino]-5-(1-methylpyrazol-4-yl)phenoxy]pyrrolidin-1-yl]-2-pyrrolidin-1-ylethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3-(2-aminoethoxy)-5-(1-methylpyrazol-4-yl)phenyl]-6-bromo-8-chloroquinazolin-2-amine;N-[3-(2-aminoethoxy)-5-(1-methylpyrazol-4-yl)phenyl]-8-chloro-6-ethynylquinazolin-2-amine;2-(dimethylamino)-1-[(3S)-3-[3-[(6-ethynylquinazolin-2-yl)amino]-5-(1-methylpyrazol-4-yl)phenoxy]pyrrolidin-1-yl]ethanone;1-[(3S)-3-[3-[(6-ethynylquinazolin-2-yl)amino]-5-(1-methylpyrazol-4-yl)phenoxy]pyrrolidin-1-yl]-2-pyrrolidin-1-ylethanone?
The IUPAC name of N-[3-(2-aminoethoxy)-5-(1-methylpyrazol-4-yl)phenyl]-6-bromo-8-chloroquinazolin-2-amine;N-[3-(2-aminoethoxy)-5-(1-methylpyrazol-4-yl)phenyl]-8-chloro-6-ethynylquinazolin-2-amine;2-(dimethylamino)-1-[(3S)-3-[3-[(6-ethynylquinazolin-2-yl)amino]-5-(1-methylpyrazol-4-yl)phenoxy]pyrrolidin-1-yl]ethanone;1-[(3S)-3-[3-[(6-ethynylquinazolin-2-yl)amino]-5-(1-methylpyrazol-4-yl)phenoxy]pyrrolidin-1-yl]-2-pyrrolidin-1-ylethanone (CID 158031768) is N-[3-(2-aminoethoxy)-5-(1-methylpyrazol-4-yl)phenyl]-6-bromo-8-chloroquinazolin-2-amine;N-[3-(2-aminoethoxy)-5-(1-methylpyrazol-4-yl)phenyl]-8-chloro-6-ethynylquinazolin-2-amine;2-(dimethylamino)-1-[(3S)-3-[3-[(6-ethynylquinazolin-2-yl)amino]-5-(1-methylpyrazol-4-yl)phenoxy]pyrrolidin-1-yl]ethanone;1-[(3S)-3-[3-[(6-ethynylquinazolin-2-yl)amino]-5-(1-methylpyrazol-4-yl)phenoxy]pyrrolidin-1-yl]-2-pyrrolidin-1-ylethanone.
What is the SMILES notation for N-[3-(2-aminoethoxy)-5-(1-methylpyrazol-4-yl)phenyl]-6-bromo-8-chloroquinazolin-2-amine;N-[3-(2-aminoethoxy)-5-(1-methylpyrazol-4-yl)phenyl]-8-chloro-6-ethynylquinazolin-2-amine;2-(dimethylamino)-1-[(3S)-3-[3-[(6-ethynylquinazolin-2-yl)amino]-5-(1-methylpyrazol-4-yl)phenoxy]pyrrolidin-1-yl]ethanone;1-[(3S)-3-[3-[(6-ethynylquinazolin-2-yl)amino]-5-(1-methylpyrazol-4-yl)phenoxy]pyrrolidin-1-yl]-2-pyrrolidin-1-ylethanone?
The canonical SMILES for N-[3-(2-aminoethoxy)-5-(1-methylpyrazol-4-yl)phenyl]-6-bromo-8-chloroquinazolin-2-amine;N-[3-(2-aminoethoxy)-5-(1-methylpyrazol-4-yl)phenyl]-8-chloro-6-ethynylquinazolin-2-amine;2-(dimethylamino)-1-[(3S)-3-[3-[(6-ethynylquinazolin-2-yl)amino]-5-(1-methylpyrazol-4-yl)phenoxy]pyrrolidin-1-yl]ethanone;1-[(3S)-3-[3-[(6-ethynylquinazolin-2-yl)amino]-5-(1-methylpyrazol-4-yl)phenoxy]pyrrolidin-1-yl]-2-pyrrolidin-1-ylethanone is C#Cc1cc(Cl)c2nc(Nc3cc(OCCN)cc(-c4cnn(C)c4)c3)ncc2c1.C#Cc1ccc2nc(Nc3cc(O[C@H]4CCN(C(=O)CN(C)C)C4)cc(-c4cnn(C)c4)c3)ncc2c1.C#Cc1ccc2nc(Nc3cc(O[C@H]4CCN(C(=O)CN5CCCC5)C4)cc(-c4cnn(C)c4)c3)ncc2c1.Cn1cc(-c2cc(Nc3ncc4cc(Br)cc(Cl)c4n3)cc(OCCN)c2)cn1.
What is the InChIKey of N-[3-(2-aminoethoxy)-5-(1-methylpyrazol-4-yl)phenyl]-6-bromo-8-chloroquinazolin-2-amine;N-[3-(2-aminoethoxy)-5-(1-methylpyrazol-4-yl)phenyl]-8-chloro-6-ethynylquinazolin-2-amine;2-(dimethylamino)-1-[(3S)-3-[3-[(6-ethynylquinazolin-2-yl)amino]-5-(1-methylpyrazol-4-yl)phenoxy]pyrrolidin-1-yl]ethanone;1-[(3S)-3-[3-[(6-ethynylquinazolin-2-yl)amino]-5-(1-methylpyrazol-4-yl)phenoxy]pyrrolidin-1-yl]-2-pyrrolidin-1-ylethanone?
The InChIKey is FHGMJUCZCZMDTN-FCBNLZSOSA-N. The full InChI is InChI=1S/C30H31N7O2.C28H29N7O2.C22H19ClN6O.C20H18BrClN6O/c1-3-21-6-7-28-23(12-21)16-31-30(34-28)33-25-13-22(24-17-32-35(2)18-24)14-27(15-25)39-26-8-11-37(19-26)29(38)20-36-9-4-5-10-36;1-5-19-6-7-26-21(10-19)14-29-28(32-26)31-23-11-20(22-15-30-34(4)16-22)12-25(13-23)37-24-8-9-35(17-24)27(36)18-33(2)3;1-3-14-6-16-11-25-22(28-21(16)20(23)7-14)27-18-8-15(17-12-26-29(2)13-17)9-19(10-18)30-5-4-24;1-28-11-14(10-25-28)12-5-16(8-17(6-12)29-3-2-23)26-20-24-9-13-4-15(21)7-18(22)19(13)27-20/h1,6-7,12-18,26H,4-5,8-11,19-20H2,2H3,(H,31,33,34);1,6-7,10-16,24H,8-9,17-18H2,2-4H3,(H,29,31,32);1,6-13H,4-5,24H2,2H3,(H,25,27,28);4-11H,2-3,23H2,1H3,(H,24,26,27)/t26-;24-;;/m00../s1.
What are the key properties of N-[3-(2-aminoethoxy)-5-(1-methylpyrazol-4-yl)phenyl]-6-bromo-8-chloroquinazolin-2-amine;N-[3-(2-aminoethoxy)-5-(1-methylpyrazol-4-yl)phenyl]-8-chloro-6-ethynylquinazolin-2-amine;2-(dimethylamino)-1-[(3S)-3-[3-[(6-ethynylquinazolin-2-yl)amino]-5-(1-methylpyrazol-4-yl)phenoxy]pyrrolidin-1-yl]ethanone;1-[(3S)-3-[3-[(6-ethynylquinazolin-2-yl)amino]-5-(1-methylpyrazol-4-yl)phenoxy]pyrrolidin-1-yl]-2-pyrrolidin-1-ylethanone?
N-[3-(2-aminoethoxy)-5-(1-methylpyrazol-4-yl)phenyl]-6-bromo-8-chloroquinazolin-2-amine;N-[3-(2-aminoethoxy)-5-(1-methylpyrazol-4-yl)phenyl]-8-chloro-6-ethynylquinazolin-2-amine;2-(dimethylamino)-1-[(3S)-3-[3-[(6-ethynylquinazolin-2-yl)amino]-5-(1-methylpyrazol-4-yl)phenoxy]pyrrolidin-1-yl]ethanone;1-[(3S)-3-[3-[(6-ethynylquinazolin-2-yl)amino]-5-(1-methylpyrazol-4-yl)phenoxy]pyrrolidin-1-yl]-2-pyrrolidin-1-ylethanone has a molecular weight of 1909.86 g/mol, XLogP of 15.40, 26 rotatable bonds, 6 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2-aminoethoxy)-5-(1-methylpyrazol-4-yl)phenyl]-6-bromo-8-chloroquinazolin-2-amine;N-[3-(2-aminoethoxy)-5-(1-methylpyrazol-4-yl)phenyl]-8-chloro-6-ethynylquinazolin-2-amine;2-(dimethylamino)-1-[(3S)-3-[3-[(6-ethynylquinazolin-2-yl)amino]-5-(1-methylpyrazol-4-yl)phenoxy]pyrrolidin-1-yl]ethanone;1-[(3S)-3-[3-[(6-ethynylquinazolin-2-yl)amino]-5-(1-methylpyrazol-4-yl)phenoxy]pyrrolidin-1-yl]-2-pyrrolidin-1-ylethanone is sourced from PubChem (CID 158031768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).