2-[[3-[4-(cyclopropylmethyl)quinazolin-6-yl]-5-propan-2-yloxyphenyl]methylamino]-N-[(3,4-difluorophenyl)methyl]pyridine-3-carboxamide

C35H33F2N5O2 — CID 157115260

IUPAC2-[[3-[4-(cyclopropylmethyl)quinazolin-6-yl]-5-propan-2-yloxyphenyl]methylamino]-N-[(3,4-difluorophenyl)methyl]pyridine-3-carboxamide
SMILESCC(C)Oc1cc(CNc2ncccc2C(=O)NCc2ccc(F)c(F)c2)cc(-c2ccc3ncnc(CC4CC4)c3c2)c1
InChIInChI=1S/C35H33F2N5O2/c1-21(2)44-27-13-24(12-26(16-27)25-8-10-32-29(17-25)33(42-20-41-32)15-22-5-6-22)19-39-34-28(4-3-11-38-34)35(43)40-18-23-7-9-30(36)31(37)14-23/h3-4,7-14,16-17,20-22H,5-6,15,18-19H2,1-2H3,(H,38,39)(H,40,43)
InChIKeyAHIBJVKKKVYMIB-UHFFFAOYSA-N
MW593.68 g/mol
LogP7.25
Rot. Bonds11

About 2-[[3-[4-(cyclopropylmethyl)quinazolin-6-yl]-5-propan-2-yloxyphenyl]methylamino]-N-[(3,4-difluorophenyl)methyl]pyridine-3-carboxamide

2-[[3-[4-(cyclopropylmethyl)quinazolin-6-yl]-5-propan-2-yloxyphenyl]methylamino]-N-[(3,4-difluorophenyl)methyl]pyridine-3-carboxamide (PubChem CID 157115260) has the molecular formula C35H33F2N5O2 and a molecular weight of 593.68 g/mol. Its IUPAC name is 2-[[3-[4-(cyclopropylmethyl)quinazolin-6-yl]-5-propan-2-yloxyphenyl]methylamino]-N-[(3,4-difluorophenyl)methyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name2-[[3-[4-(cyclopropylmethyl)quinazolin-6-yl]-5-propan-2-yloxyphenyl]methylamino]-N-[(3,4-difluorophenyl)methyl]pyridine-3-carboxamide
PubChem CID157115260
Molecular FormulaC35H33F2N5O2
Molecular Weight593.68 g/mol
Exact Mass593.26
IUPAC Name2-[[3-[4-(cyclopropylmethyl)quinazolin-6-yl]-5-propan-2-yloxyphenyl]methylamino]-N-[(3,4-difluorophenyl)methyl]pyridine-3-carboxamide
SMILESCC(C)Oc1cc(CNc2ncccc2C(=O)NCc2ccc(F)c(F)c2)cc(-c2ccc3ncnc(CC4CC4)c3c2)c1
InChIInChI=1S/C35H33F2N5O2/c1-21(2)44-27-13-24(12-26(16-27)25-8-10-32-29(17-25)33(42-20-41-32)15-22-5-6-22)19-39-34-28(4-3-11-38-34)35(43)40-18-23-7-9-30(36)31(37)14-23/h3-4,7-14,16-17,20-22H,5-6,15,18-19H2,1-2H3,(H,38,39)(H,40,43)
InChIKeyAHIBJVKKKVYMIB-UHFFFAOYSA-N
XLogP7.25
TPSA89.03 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.68
LogP ≤ 57.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

Kinase inhibitor, 5
CID 71463554
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N-methyl-4-[2-(4-propan-2-ylanilino)quinazolin-6-yl]oxypyridine-2-carboxamide
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2-Amino-N-[4-Methoxy-3-(Trifluoromethyl)phenyl]-4-Methyl-3-[2-(Methylamino)quinazolin-6-Yl]benzamide
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6-Ethoxy-4-[[3-[(4-fluorobenzoyl)amino]phenyl]methylamino]quinazoline-8-carboxamide
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4-[[3-[(4-Fluorobenzoyl)amino]phenyl]methylamino]-6-methoxyquinazoline-8-carboxamide
CID 66762826
4-{3-[3-(2-Methoxy-ethoxy)-benzoylamino]-benzylamino}-quinazoline-8-carboxylic acid amide
CID 66763324
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CID 66763550
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CID 66763884
4-[1-[3-[(2-Methoxypyridine-4-carbonyl)amino]cyclohexa-1,3-dien-1-yl]ethylamino]quinazoline-8-carboxamide
CID 68078782

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[4-(cyclopropylmethyl)quinazolin-6-yl]-5-propan-2-yloxyphenyl]methylamino]-N-[(3,4-difluorophenyl)methyl]pyridine-3-carboxamide?
The IUPAC name of 2-[[3-[4-(cyclopropylmethyl)quinazolin-6-yl]-5-propan-2-yloxyphenyl]methylamino]-N-[(3,4-difluorophenyl)methyl]pyridine-3-carboxamide (CID 157115260) is 2-[[3-[4-(cyclopropylmethyl)quinazolin-6-yl]-5-propan-2-yloxyphenyl]methylamino]-N-[(3,4-difluorophenyl)methyl]pyridine-3-carboxamide.
What is the SMILES notation for 2-[[3-[4-(cyclopropylmethyl)quinazolin-6-yl]-5-propan-2-yloxyphenyl]methylamino]-N-[(3,4-difluorophenyl)methyl]pyridine-3-carboxamide?
The canonical SMILES for 2-[[3-[4-(cyclopropylmethyl)quinazolin-6-yl]-5-propan-2-yloxyphenyl]methylamino]-N-[(3,4-difluorophenyl)methyl]pyridine-3-carboxamide is CC(C)Oc1cc(CNc2ncccc2C(=O)NCc2ccc(F)c(F)c2)cc(-c2ccc3ncnc(CC4CC4)c3c2)c1.
What is the InChIKey of 2-[[3-[4-(cyclopropylmethyl)quinazolin-6-yl]-5-propan-2-yloxyphenyl]methylamino]-N-[(3,4-difluorophenyl)methyl]pyridine-3-carboxamide?
The InChIKey is AHIBJVKKKVYMIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H33F2N5O2/c1-21(2)44-27-13-24(12-26(16-27)25-8-10-32-29(17-25)33(42-20-41-32)15-22-5-6-22)19-39-34-28(4-3-11-38-34)35(43)40-18-23-7-9-30(36)31(37)14-23/h3-4,7-14,16-17,20-22H,5-6,15,18-19H2,1-2H3,(H,38,39)(H,40,43).
What are the key properties of 2-[[3-[4-(cyclopropylmethyl)quinazolin-6-yl]-5-propan-2-yloxyphenyl]methylamino]-N-[(3,4-difluorophenyl)methyl]pyridine-3-carboxamide?
2-[[3-[4-(cyclopropylmethyl)quinazolin-6-yl]-5-propan-2-yloxyphenyl]methylamino]-N-[(3,4-difluorophenyl)methyl]pyridine-3-carboxamide has a molecular weight of 593.68 g/mol, XLogP of 7.25, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[4-(cyclopropylmethyl)quinazolin-6-yl]-5-propan-2-yloxyphenyl]methylamino]-N-[(3,4-difluorophenyl)methyl]pyridine-3-carboxamide is sourced from PubChem (CID 157115260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).