6-ethynyl-8-fluoro-N-[3-(1-methylpyrazol-4-yl)-5-(morpholin-4-ylmethyl)phenyl]quinazolin-2-amine;N-[2-[3-[(6-ethynyl-8-methoxyquinazolin-2-yl)amino]-5-(1-methylpyrazol-4-yl)phenoxy]ethyl]-2-pyrrolidin-1-ylacetamide;6-ethynyl-N-[3-(1-methylazetidin-3-yl)oxy-5-(1-methylpyrazol-4-yl)phenyl]quinazolin-2-amine;1-[3-[[6-ethynyl-7-(pyrazin-2-ylmethoxy)quinazolin-2-yl]amino]phenyl]pyrrolidin-2-one

C103H96FN25O7 — CID 159024445

IUPAC6-ethynyl-8-fluoro-N-[3-(1-methylpyrazol-4-yl)-5-(morpholin-4-ylmethyl)phenyl]quinazolin-2-amine;N-[2-[3-[(6-ethynyl-8-methoxyquinazolin-2-yl)amino]-5-(1-methylpyrazol-4-yl)phenoxy]ethyl]-2-pyrrolidin-1-ylacetamide;6-ethynyl-N-[3-(1-methylazetidin-3-yl)oxy-5-(1-methylpyrazol-4-yl)phenyl]quinazolin-2-amine;1-[3-[[6-ethynyl-7-(pyrazin-2-ylmethoxy)quinazolin-2-yl]amino]phenyl]pyrrolidin-2-one
SMILESC#Cc1cc(F)c2nc(Nc3cc(CN4CCOCC4)cc(-c4cnn(C)c4)c3)ncc2c1.C#Cc1cc(OC)c2nc(Nc3cc(OCCNC(=O)CN4CCCC4)cc(-c4cnn(C)c4)c3)ncc2c1.C#Cc1cc2cnc(Nc3cccc(N4CCCC4=O)c3)nc2cc1OCc1cnccn1.C#Cc1ccc2nc(Nc3cc(OC4CN(C)C4)cc(-c4cnn(C)c4)c3)ncc2c1
InChIInChI=1S/C29H31N7O3.C25H23FN6O.C25H20N6O2.C24H22N6O/c1-4-20-11-22-16-31-29(34-28(22)26(12-20)38-3)33-24-13-21(23-17-32-35(2)18-23)14-25(15-24)39-10-7-30-27(37)19-36-8-5-6-9-36;1-3-17-8-20-13-27-25(30-24(20)23(26)11-17)29-22-10-18(15-32-4-6-33-7-5-32)9-19(12-22)21-14-28-31(2)16-21;1-2-17-11-18-14-28-25(29-19-5-3-6-21(12-19)31-10-4-7-24(31)32)30-22(18)13-23(17)33-16-20-15-26-8-9-27-20;1-4-16-5-6-23-18(7-16)11-25-24(28-23)27-20-8-17(19-12-26-30(3)13-19)9-21(10-20)31-22-14-29(2)15-22/h1,11-18H,5-10,19H2,2-3H3,(H,30,37)(H,31,33,34);1,8-14,16H,4-7,15H2,2H3,(H,27,29,30);1,3,5-6,8-9,11-15H,4,7,10,16H2,(H,28,29,30);1,5-13,22H,14-15H2,2-3H3,(H,25,27,28)
InChIKeyJUCQBRCGCYWBDQ-UHFFFAOYSA-N
MW1815.07 g/mol
LogP14.38
Rot. Bonds26

About 6-ethynyl-8-fluoro-N-[3-(1-methylpyrazol-4-yl)-5-(morpholin-4-ylmethyl)phenyl]quinazolin-2-amine;N-[2-[3-[(6-ethynyl-8-methoxyquinazolin-2-yl)amino]-5-(1-methylpyrazol-4-yl)phenoxy]ethyl]-2-pyrrolidin-1-ylacetamide;6-ethynyl-N-[3-(1-methylazetidin-3-yl)oxy-5-(1-methylpyrazol-4-yl)phenyl]quinazolin-2-amine;1-[3-[[6-ethynyl-7-(pyrazin-2-ylmethoxy)quinazolin-2-yl]amino]phenyl]pyrrolidin-2-one

6-ethynyl-8-fluoro-N-[3-(1-methylpyrazol-4-yl)-5-(morpholin-4-ylmethyl)phenyl]quinazolin-2-amine;N-[2-[3-[(6-ethynyl-8-methoxyquinazolin-2-yl)amino]-5-(1-methylpyrazol-4-yl)phenoxy]ethyl]-2-pyrrolidin-1-ylacetamide;6-ethynyl-N-[3-(1-methylazetidin-3-yl)oxy-5-(1-methylpyrazol-4-yl)phenyl]quinazolin-2-amine;1-[3-[[6-ethynyl-7-(pyrazin-2-ylmethoxy)quinazolin-2-yl]amino]phenyl]pyrrolidin-2-one (PubChem CID 159024445) has the molecular formula C103H96FN25O7 and a molecular weight of 1815.07 g/mol. Its IUPAC name is 6-ethynyl-8-fluoro-N-[3-(1-methylpyrazol-4-yl)-5-(morpholin-4-ylmethyl)phenyl]quinazolin-2-amine;N-[2-[3-[(6-ethynyl-8-methoxyquinazolin-2-yl)amino]-5-(1-methylpyrazol-4-yl)phenoxy]ethyl]-2-pyrrolidin-1-ylacetamide;6-ethynyl-N-[3-(1-methylazetidin-3-yl)oxy-5-(1-methylpyrazol-4-yl)phenyl]quinazolin-2-amine;1-[3-[[6-ethynyl-7-(pyrazin-2-ylmethoxy)quinazolin-2-yl]amino]phenyl]pyrrolidin-2-one.

Molecular Properties

Compound Name6-ethynyl-8-fluoro-N-[3-(1-methylpyrazol-4-yl)-5-(morpholin-4-ylmethyl)phenyl]quinazolin-2-amine;N-[2-[3-[(6-ethynyl-8-methoxyquinazolin-2-yl)amino]-5-(1-methylpyrazol-4-yl)phenoxy]ethyl]-2-pyrrolidin-1-ylacetamide;6-ethynyl-N-[3-(1-methylazetidin-3-yl)oxy-5-(1-methylpyrazol-4-yl)phenyl]quinazolin-2-amine;1-[3-[[6-ethynyl-7-(pyrazin-2-ylmethoxy)quinazolin-2-yl]amino]phenyl]pyrrolidin-2-one
PubChem CID159024445
Molecular FormulaC103H96FN25O7
Molecular Weight1815.07 g/mol
Exact Mass1813.79
IUPAC Name6-ethynyl-8-fluoro-N-[3-(1-methylpyrazol-4-yl)-5-(morpholin-4-ylmethyl)phenyl]quinazolin-2-amine;N-[2-[3-[(6-ethynyl-8-methoxyquinazolin-2-yl)amino]-5-(1-methylpyrazol-4-yl)phenoxy]ethyl]-2-pyrrolidin-1-ylacetamide;6-ethynyl-N-[3-(1-methylazetidin-3-yl)oxy-5-(1-methylpyrazol-4-yl)phenyl]quinazolin-2-amine;1-[3-[[6-ethynyl-7-(pyrazin-2-ylmethoxy)quinazolin-2-yl]amino]phenyl]pyrrolidin-2-one
SMILESC#Cc1cc(F)c2nc(Nc3cc(CN4CCOCC4)cc(-c4cnn(C)c4)c3)ncc2c1.C#Cc1cc(OC)c2nc(Nc3cc(OCCNC(=O)CN4CCCC4)cc(-c4cnn(C)c4)c3)ncc2c1.C#Cc1cc2cnc(Nc3cccc(N4CCCC4=O)c3)nc2cc1OCc1cnccn1.C#Cc1ccc2nc(Nc3cc(OC4CN(C)C4)cc(-c4cnn(C)c4)c3)ncc2c1
InChIInChI=1S/C29H31N7O3.C25H23FN6O.C25H20N6O2.C24H22N6O/c1-4-20-11-22-16-31-29(34-28(22)26(12-20)38-3)33-24-13-21(23-17-32-35(2)18-23)14-25(15-24)39-10-7-30-27(37)19-36-8-5-6-9-36;1-3-17-8-20-13-27-25(30-24(20)23(26)11-17)29-22-10-18(15-32-4-6-33-7-5-32)9-19(12-22)21-14-28-31(2)16-21;1-2-17-11-18-14-28-25(29-19-5-3-6-21(12-19)31-10-4-7-24(31)32)30-22(18)13-23(17)33-16-20-15-26-8-9-27-20;1-4-16-5-6-23-18(7-16)11-25-24(28-23)27-20-8-17(19-12-26-30(3)13-19)9-21(10-20)31-22-14-29(2)15-22/h1,11-18H,5-10,19H2,2-3H3,(H,30,37)(H,31,33,34);1,8-14,16H,4-7,15H2,2H3,(H,27,29,30);1,3,5-6,8-9,11-15H,4,7,10,16H2,(H,28,29,30);1,5-13,22H,14-15H2,2-3H3,(H,25,27,28)
InChIKeyJUCQBRCGCYWBDQ-UHFFFAOYSA-N
XLogP14.38
TPSA335.76 Ų
H-Bond Donors5
H-Bond Acceptors30
Rotatable Bonds26
Heavy Atoms136
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001815.07
LogP ≤ 514.38
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1030

Computed Properties (RDKit)

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

Analyze 6-ethynyl-8-fluoro-N-[3-(1-methylpyrazol-4-yl)-5-(morpholin-4-ylmethyl)phenyl]quinazolin-2-amine;N-[2-[3-[(6-ethynyl-8-methoxyquinazolin-2-yl)amino]-5-(1-methylpyrazol-4-yl)phenoxy]ethyl]-2-pyrrolidin-1-ylacetamide;6-ethynyl-N-[3-(1-methylazetidin-3-yl)oxy-5-(1-methylpyrazol-4-yl)phenyl]quinazolin-2-amine;1-[3-[[6-ethynyl-7-(pyrazin-2-ylmethoxy)quinazolin-2-yl]amino]phenyl]pyrrolidin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-ethynyl-8-fluoro-N-[3-(1-methylpyrazol-4-yl)-5-(morpholin-4-ylmethyl)phenyl]quinazolin-2-amine;N-[2-[3-[(6-ethynyl-8-methoxyquinazolin-2-yl)amino]-5-(1-methylpyrazol-4-yl)phenoxy]ethyl]-2-pyrrolidin-1-ylacetamide;6-ethynyl-N-[3-(1-methylazetidin-3-yl)oxy-5-(1-methylpyrazol-4-yl)phenyl]quinazolin-2-amine;1-[3-[[6-ethynyl-7-(pyrazin-2-ylmethoxy)quinazolin-2-yl]amino]phenyl]pyrrolidin-2-one?
The IUPAC name of 6-ethynyl-8-fluoro-N-[3-(1-methylpyrazol-4-yl)-5-(morpholin-4-ylmethyl)phenyl]quinazolin-2-amine;N-[2-[3-[(6-ethynyl-8-methoxyquinazolin-2-yl)amino]-5-(1-methylpyrazol-4-yl)phenoxy]ethyl]-2-pyrrolidin-1-ylacetamide;6-ethynyl-N-[3-(1-methylazetidin-3-yl)oxy-5-(1-methylpyrazol-4-yl)phenyl]quinazolin-2-amine;1-[3-[[6-ethynyl-7-(pyrazin-2-ylmethoxy)quinazolin-2-yl]amino]phenyl]pyrrolidin-2-one (CID 159024445) is 6-ethynyl-8-fluoro-N-[3-(1-methylpyrazol-4-yl)-5-(morpholin-4-ylmethyl)phenyl]quinazolin-2-amine;N-[2-[3-[(6-ethynyl-8-methoxyquinazolin-2-yl)amino]-5-(1-methylpyrazol-4-yl)phenoxy]ethyl]-2-pyrrolidin-1-ylacetamide;6-ethynyl-N-[3-(1-methylazetidin-3-yl)oxy-5-(1-methylpyrazol-4-yl)phenyl]quinazolin-2-amine;1-[3-[[6-ethynyl-7-(pyrazin-2-ylmethoxy)quinazolin-2-yl]amino]phenyl]pyrrolidin-2-one.
What is the SMILES notation for 6-ethynyl-8-fluoro-N-[3-(1-methylpyrazol-4-yl)-5-(morpholin-4-ylmethyl)phenyl]quinazolin-2-amine;N-[2-[3-[(6-ethynyl-8-methoxyquinazolin-2-yl)amino]-5-(1-methylpyrazol-4-yl)phenoxy]ethyl]-2-pyrrolidin-1-ylacetamide;6-ethynyl-N-[3-(1-methylazetidin-3-yl)oxy-5-(1-methylpyrazol-4-yl)phenyl]quinazolin-2-amine;1-[3-[[6-ethynyl-7-(pyrazin-2-ylmethoxy)quinazolin-2-yl]amino]phenyl]pyrrolidin-2-one?
The canonical SMILES for 6-ethynyl-8-fluoro-N-[3-(1-methylpyrazol-4-yl)-5-(morpholin-4-ylmethyl)phenyl]quinazolin-2-amine;N-[2-[3-[(6-ethynyl-8-methoxyquinazolin-2-yl)amino]-5-(1-methylpyrazol-4-yl)phenoxy]ethyl]-2-pyrrolidin-1-ylacetamide;6-ethynyl-N-[3-(1-methylazetidin-3-yl)oxy-5-(1-methylpyrazol-4-yl)phenyl]quinazolin-2-amine;1-[3-[[6-ethynyl-7-(pyrazin-2-ylmethoxy)quinazolin-2-yl]amino]phenyl]pyrrolidin-2-one is C#Cc1cc(F)c2nc(Nc3cc(CN4CCOCC4)cc(-c4cnn(C)c4)c3)ncc2c1.C#Cc1cc(OC)c2nc(Nc3cc(OCCNC(=O)CN4CCCC4)cc(-c4cnn(C)c4)c3)ncc2c1.C#Cc1cc2cnc(Nc3cccc(N4CCCC4=O)c3)nc2cc1OCc1cnccn1.C#Cc1ccc2nc(Nc3cc(OC4CN(C)C4)cc(-c4cnn(C)c4)c3)ncc2c1.
What is the InChIKey of 6-ethynyl-8-fluoro-N-[3-(1-methylpyrazol-4-yl)-5-(morpholin-4-ylmethyl)phenyl]quinazolin-2-amine;N-[2-[3-[(6-ethynyl-8-methoxyquinazolin-2-yl)amino]-5-(1-methylpyrazol-4-yl)phenoxy]ethyl]-2-pyrrolidin-1-ylacetamide;6-ethynyl-N-[3-(1-methylazetidin-3-yl)oxy-5-(1-methylpyrazol-4-yl)phenyl]quinazolin-2-amine;1-[3-[[6-ethynyl-7-(pyrazin-2-ylmethoxy)quinazolin-2-yl]amino]phenyl]pyrrolidin-2-one?
The InChIKey is JUCQBRCGCYWBDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N7O3.C25H23FN6O.C25H20N6O2.C24H22N6O/c1-4-20-11-22-16-31-29(34-28(22)26(12-20)38-3)33-24-13-21(23-17-32-35(2)18-23)14-25(15-24)39-10-7-30-27(37)19-36-8-5-6-9-36;1-3-17-8-20-13-27-25(30-24(20)23(26)11-17)29-22-10-18(15-32-4-6-33-7-5-32)9-19(12-22)21-14-28-31(2)16-21;1-2-17-11-18-14-28-25(29-19-5-3-6-21(12-19)31-10-4-7-24(31)32)30-22(18)13-23(17)33-16-20-15-26-8-9-27-20;1-4-16-5-6-23-18(7-16)11-25-24(28-23)27-20-8-17(19-12-26-30(3)13-19)9-21(10-20)31-22-14-29(2)15-22/h1,11-18H,5-10,19H2,2-3H3,(H,30,37)(H,31,33,34);1,8-14,16H,4-7,15H2,2H3,(H,27,29,30);1,3,5-6,8-9,11-15H,4,7,10,16H2,(H,28,29,30);1,5-13,22H,14-15H2,2-3H3,(H,25,27,28).
What are the key properties of 6-ethynyl-8-fluoro-N-[3-(1-methylpyrazol-4-yl)-5-(morpholin-4-ylmethyl)phenyl]quinazolin-2-amine;N-[2-[3-[(6-ethynyl-8-methoxyquinazolin-2-yl)amino]-5-(1-methylpyrazol-4-yl)phenoxy]ethyl]-2-pyrrolidin-1-ylacetamide;6-ethynyl-N-[3-(1-methylazetidin-3-yl)oxy-5-(1-methylpyrazol-4-yl)phenyl]quinazolin-2-amine;1-[3-[[6-ethynyl-7-(pyrazin-2-ylmethoxy)quinazolin-2-yl]amino]phenyl]pyrrolidin-2-one?
6-ethynyl-8-fluoro-N-[3-(1-methylpyrazol-4-yl)-5-(morpholin-4-ylmethyl)phenyl]quinazolin-2-amine;N-[2-[3-[(6-ethynyl-8-methoxyquinazolin-2-yl)amino]-5-(1-methylpyrazol-4-yl)phenoxy]ethyl]-2-pyrrolidin-1-ylacetamide;6-ethynyl-N-[3-(1-methylazetidin-3-yl)oxy-5-(1-methylpyrazol-4-yl)phenyl]quinazolin-2-amine;1-[3-[[6-ethynyl-7-(pyrazin-2-ylmethoxy)quinazolin-2-yl]amino]phenyl]pyrrolidin-2-one has a molecular weight of 1815.07 g/mol, XLogP of 14.38, 26 rotatable bonds, 5 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethynyl-8-fluoro-N-[3-(1-methylpyrazol-4-yl)-5-(morpholin-4-ylmethyl)phenyl]quinazolin-2-amine;N-[2-[3-[(6-ethynyl-8-methoxyquinazolin-2-yl)amino]-5-(1-methylpyrazol-4-yl)phenoxy]ethyl]-2-pyrrolidin-1-ylacetamide;6-ethynyl-N-[3-(1-methylazetidin-3-yl)oxy-5-(1-methylpyrazol-4-yl)phenyl]quinazolin-2-amine;1-[3-[[6-ethynyl-7-(pyrazin-2-ylmethoxy)quinazolin-2-yl]amino]phenyl]pyrrolidin-2-one is sourced from PubChem (CID 159024445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).