2-[3-[2-[4-(cyclopropylamino)quinazolin-6-yl]-1,3-thiazol-4-yl]-N,2-diethylanilino]-N-[(3,4-difluorophenyl)methyl]pyridine-3-carboxamide

C37H33F2N7OS — CID 121316938

IUPAC2-[3-[2-[4-(cyclopropylamino)quinazolin-6-yl]-1,3-thiazol-4-yl]-N,2-diethylanilino]-N-[(3,4-difluorophenyl)methyl]pyridine-3-carboxamide
SMILESCCc1c(-c2csc(-c3ccc4ncnc(NC5CC5)c4c3)n2)cccc1N(CC)c1ncccc1C(=O)NCc1ccc(F)c(F)c1
InChIInChI=1S/C37H33F2N7OS/c1-3-25-26(32-20-48-37(45-32)23-11-15-31-28(18-23)34(43-21-42-31)44-24-12-13-24)7-5-9-33(25)46(4-2)35-27(8-6-16-40-35)36(47)41-19-22-10-14-29(38)30(39)17-22/h5-11,14-18,20-21,24H,3-4,12-13,19H2,1-2H3,(H,41,47)(H,42,43,44)
InChIKeyCSUYDXDYVDAMOA-UHFFFAOYSA-N
MW661.78 g/mol
LogP8.32
Rot. Bonds11

About 2-[3-[2-[4-(cyclopropylamino)quinazolin-6-yl]-1,3-thiazol-4-yl]-N,2-diethylanilino]-N-[(3,4-difluorophenyl)methyl]pyridine-3-carboxamide

2-[3-[2-[4-(cyclopropylamino)quinazolin-6-yl]-1,3-thiazol-4-yl]-N,2-diethylanilino]-N-[(3,4-difluorophenyl)methyl]pyridine-3-carboxamide (PubChem CID 121316938) has the molecular formula C37H33F2N7OS and a molecular weight of 661.78 g/mol. Its IUPAC name is 2-[3-[2-[4-(cyclopropylamino)quinazolin-6-yl]-1,3-thiazol-4-yl]-N,2-diethylanilino]-N-[(3,4-difluorophenyl)methyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name2-[3-[2-[4-(cyclopropylamino)quinazolin-6-yl]-1,3-thiazol-4-yl]-N,2-diethylanilino]-N-[(3,4-difluorophenyl)methyl]pyridine-3-carboxamide
PubChem CID121316938
Molecular FormulaC37H33F2N7OS
Molecular Weight661.78 g/mol
Exact Mass661.24
IUPAC Name2-[3-[2-[4-(cyclopropylamino)quinazolin-6-yl]-1,3-thiazol-4-yl]-N,2-diethylanilino]-N-[(3,4-difluorophenyl)methyl]pyridine-3-carboxamide
SMILESCCc1c(-c2csc(-c3ccc4ncnc(NC5CC5)c4c3)n2)cccc1N(CC)c1ncccc1C(=O)NCc1ccc(F)c(F)c1
InChIInChI=1S/C37H33F2N7OS/c1-3-25-26(32-20-48-37(45-32)23-11-15-31-28(18-23)34(43-21-42-31)44-24-12-13-24)7-5-9-33(25)46(4-2)35-27(8-6-16-40-35)36(47)41-19-22-10-14-29(38)30(39)17-22/h5-11,14-18,20-21,24H,3-4,12-13,19H2,1-2H3,(H,41,47)(H,42,43,44)
InChIKeyCSUYDXDYVDAMOA-UHFFFAOYSA-N
XLogP8.32
TPSA95.93 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500661.78
LogP ≤ 58.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-[3-[2-[4-(cyclopropylamino)quinazolin-6-yl]-1,3-thiazol-4-yl]-N,2-diethylanilino]-N-[(3,4-difluorophenyl)methyl]pyridine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-[4-(cyclopropylamino)quinazolin-6-yl]-1,3-thiazol-4-yl]-N,2-diethylanilino]-N-[(3,4-difluorophenyl)methyl]pyridine-3-carboxamide?
The IUPAC name of 2-[3-[2-[4-(cyclopropylamino)quinazolin-6-yl]-1,3-thiazol-4-yl]-N,2-diethylanilino]-N-[(3,4-difluorophenyl)methyl]pyridine-3-carboxamide (CID 121316938) is 2-[3-[2-[4-(cyclopropylamino)quinazolin-6-yl]-1,3-thiazol-4-yl]-N,2-diethylanilino]-N-[(3,4-difluorophenyl)methyl]pyridine-3-carboxamide.
What is the SMILES notation for 2-[3-[2-[4-(cyclopropylamino)quinazolin-6-yl]-1,3-thiazol-4-yl]-N,2-diethylanilino]-N-[(3,4-difluorophenyl)methyl]pyridine-3-carboxamide?
The canonical SMILES for 2-[3-[2-[4-(cyclopropylamino)quinazolin-6-yl]-1,3-thiazol-4-yl]-N,2-diethylanilino]-N-[(3,4-difluorophenyl)methyl]pyridine-3-carboxamide is CCc1c(-c2csc(-c3ccc4ncnc(NC5CC5)c4c3)n2)cccc1N(CC)c1ncccc1C(=O)NCc1ccc(F)c(F)c1.
What is the InChIKey of 2-[3-[2-[4-(cyclopropylamino)quinazolin-6-yl]-1,3-thiazol-4-yl]-N,2-diethylanilino]-N-[(3,4-difluorophenyl)methyl]pyridine-3-carboxamide?
The InChIKey is CSUYDXDYVDAMOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H33F2N7OS/c1-3-25-26(32-20-48-37(45-32)23-11-15-31-28(18-23)34(43-21-42-31)44-24-12-13-24)7-5-9-33(25)46(4-2)35-27(8-6-16-40-35)36(47)41-19-22-10-14-29(38)30(39)17-22/h5-11,14-18,20-21,24H,3-4,12-13,19H2,1-2H3,(H,41,47)(H,42,43,44).
What are the key properties of 2-[3-[2-[4-(cyclopropylamino)quinazolin-6-yl]-1,3-thiazol-4-yl]-N,2-diethylanilino]-N-[(3,4-difluorophenyl)methyl]pyridine-3-carboxamide?
2-[3-[2-[4-(cyclopropylamino)quinazolin-6-yl]-1,3-thiazol-4-yl]-N,2-diethylanilino]-N-[(3,4-difluorophenyl)methyl]pyridine-3-carboxamide has a molecular weight of 661.78 g/mol, XLogP of 8.32, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-[4-(cyclopropylamino)quinazolin-6-yl]-1,3-thiazol-4-yl]-N,2-diethylanilino]-N-[(3,4-difluorophenyl)methyl]pyridine-3-carboxamide is sourced from PubChem (CID 121316938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).