2-[(3,4-difluorophenyl)methyl]-1,5-dimethyl-4-[5-[2-[[4-[methyl-(1-methylpiperidin-4-yl)amino]phenyl]methyl]quinazolin-6-yl]pent-4-ynoyl]pyrazol-3-one

C39H40F2N6O2 — CID 58567482

IUPAC2-[(3,4-difluorophenyl)methyl]-1,5-dimethyl-4-[5-[2-[[4-[methyl-(1-methylpiperidin-4-yl)amino]phenyl]methyl]quinazolin-6-yl]pent-4-ynoyl]pyrazol-3-one
SMILESCc1c(C(=O)CCC#Cc2ccc3nc(Cc4ccc(N(C)C5CCN(C)CC5)cc4)ncc3c2)c(=O)n(Cc2ccc(F)c(F)c2)n1C
InChIInChI=1S/C39H40F2N6O2/c1-26-38(39(49)47(46(26)4)25-29-11-15-33(40)34(41)22-29)36(48)8-6-5-7-27-12-16-35-30(21-27)24-42-37(43-35)23-28-9-13-31(14-10-28)45(3)32-17-19-44(2)20-18-32/h9-16,21-22,24,32H,6,8,17-20,23,25H2,1-4H3
InChIKeyRCDHUTISASAWCR-UHFFFAOYSA-N
MW662.79 g/mol
LogP5.90
Rot. Bonds9

About 2-[(3,4-difluorophenyl)methyl]-1,5-dimethyl-4-[5-[2-[[4-[methyl-(1-methylpiperidin-4-yl)amino]phenyl]methyl]quinazolin-6-yl]pent-4-ynoyl]pyrazol-3-one

2-[(3,4-difluorophenyl)methyl]-1,5-dimethyl-4-[5-[2-[[4-[methyl-(1-methylpiperidin-4-yl)amino]phenyl]methyl]quinazolin-6-yl]pent-4-ynoyl]pyrazol-3-one (PubChem CID 58567482) has the molecular formula C39H40F2N6O2 and a molecular weight of 662.79 g/mol. Its IUPAC name is 2-[(3,4-difluorophenyl)methyl]-1,5-dimethyl-4-[5-[2-[[4-[methyl-(1-methylpiperidin-4-yl)amino]phenyl]methyl]quinazolin-6-yl]pent-4-ynoyl]pyrazol-3-one.

Molecular Properties

Compound Name2-[(3,4-difluorophenyl)methyl]-1,5-dimethyl-4-[5-[2-[[4-[methyl-(1-methylpiperidin-4-yl)amino]phenyl]methyl]quinazolin-6-yl]pent-4-ynoyl]pyrazol-3-one
PubChem CID58567482
Molecular FormulaC39H40F2N6O2
Molecular Weight662.79 g/mol
Exact Mass662.32
IUPAC Name2-[(3,4-difluorophenyl)methyl]-1,5-dimethyl-4-[5-[2-[[4-[methyl-(1-methylpiperidin-4-yl)amino]phenyl]methyl]quinazolin-6-yl]pent-4-ynoyl]pyrazol-3-one
SMILESCc1c(C(=O)CCC#Cc2ccc3nc(Cc4ccc(N(C)C5CCN(C)CC5)cc4)ncc3c2)c(=O)n(Cc2ccc(F)c(F)c2)n1C
InChIInChI=1S/C39H40F2N6O2/c1-26-38(39(49)47(46(26)4)25-29-11-15-33(40)34(41)22-29)36(48)8-6-5-7-27-12-16-35-30(21-27)24-42-37(43-35)23-28-9-13-31(14-10-28)45(3)32-17-19-44(2)20-18-32/h9-16,21-22,24,32H,6,8,17-20,23,25H2,1-4H3
InChIKeyRCDHUTISASAWCR-UHFFFAOYSA-N
XLogP5.90
TPSA76.26 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500662.79
LogP ≤ 55.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

3-(2-aminoquinazolin-6-yl)-1-(4-fluoro-3-methylphenyl)-4-methylpyridin-2(1H)-one
CID 24879243
3-(2-aminoquinazolin-6-yl)-4-methyl-1-(4-(trifluoromethyl)phenyl)pyridin-2(1H)-one
CID 24879308
3-(2-aminoquinazolin-6-yl)-1-(3-fluoro-4-methylphenyl)-4-methylpyridin-2(1H)-one
CID 24879311
US8895581, III-5
CID 68211225
US8895581, III-20
CID 54672790
1-[(3,4-difluorophenyl)methyl]-2-oxo-N-[3-[1-(1-propan-2-ylpiperidin-4-yl)imidazo[4,5-c]quinolin-8-yl]prop-2-ynyl]pyridine-3-carboxamide
CID 54672791
1-[(3,4-difluorophenyl)methyl]-N-[3-[2-methyl-1-(1-propan-2-ylpiperidin-4-yl)imidazo[4,5-c]quinolin-8-yl]prop-2-ynyl]-2-oxopyridine-3-carboxamide
CID 54672793
US8895581, III-3
CID 54672944
1-[(3,4-difluorophenyl)methyl]-2,3-dimethyl-N-[3-(2-methyl-1-propan-2-ylimidazo[4,5-c]quinolin-8-yl)prop-2-ynyl]-5-oxopyrazole-4-carboxamide
CID 54675187
1-[(3,4-difluorophenyl)methyl]-N-[3-[2-methyl-1-(1-methylpiperidin-4-yl)imidazo[4,5-c]quinolin-8-yl]prop-2-ynyl]-2-oxopyridine-3-carboxamide
CID 54675188
N-[[3-(4-aminoquinazolin-6-yl)phenyl]methyl]-1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxamide
CID 59362497
1-[(3,4-difluorophenyl)methyl]-N-[3-[4-(methylamino)quinazolin-6-yl]prop-2-ynyl]-6-oxopyrimidine-5-carboxamide
CID 67476287

Frequently Asked Questions

What is the IUPAC name of 2-[(3,4-difluorophenyl)methyl]-1,5-dimethyl-4-[5-[2-[[4-[methyl-(1-methylpiperidin-4-yl)amino]phenyl]methyl]quinazolin-6-yl]pent-4-ynoyl]pyrazol-3-one?
The IUPAC name of 2-[(3,4-difluorophenyl)methyl]-1,5-dimethyl-4-[5-[2-[[4-[methyl-(1-methylpiperidin-4-yl)amino]phenyl]methyl]quinazolin-6-yl]pent-4-ynoyl]pyrazol-3-one (CID 58567482) is 2-[(3,4-difluorophenyl)methyl]-1,5-dimethyl-4-[5-[2-[[4-[methyl-(1-methylpiperidin-4-yl)amino]phenyl]methyl]quinazolin-6-yl]pent-4-ynoyl]pyrazol-3-one.
What is the SMILES notation for 2-[(3,4-difluorophenyl)methyl]-1,5-dimethyl-4-[5-[2-[[4-[methyl-(1-methylpiperidin-4-yl)amino]phenyl]methyl]quinazolin-6-yl]pent-4-ynoyl]pyrazol-3-one?
The canonical SMILES for 2-[(3,4-difluorophenyl)methyl]-1,5-dimethyl-4-[5-[2-[[4-[methyl-(1-methylpiperidin-4-yl)amino]phenyl]methyl]quinazolin-6-yl]pent-4-ynoyl]pyrazol-3-one is Cc1c(C(=O)CCC#Cc2ccc3nc(Cc4ccc(N(C)C5CCN(C)CC5)cc4)ncc3c2)c(=O)n(Cc2ccc(F)c(F)c2)n1C.
What is the InChIKey of 2-[(3,4-difluorophenyl)methyl]-1,5-dimethyl-4-[5-[2-[[4-[methyl-(1-methylpiperidin-4-yl)amino]phenyl]methyl]quinazolin-6-yl]pent-4-ynoyl]pyrazol-3-one?
The InChIKey is RCDHUTISASAWCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H40F2N6O2/c1-26-38(39(49)47(46(26)4)25-29-11-15-33(40)34(41)22-29)36(48)8-6-5-7-27-12-16-35-30(21-27)24-42-37(43-35)23-28-9-13-31(14-10-28)45(3)32-17-19-44(2)20-18-32/h9-16,21-22,24,32H,6,8,17-20,23,25H2,1-4H3.
What are the key properties of 2-[(3,4-difluorophenyl)methyl]-1,5-dimethyl-4-[5-[2-[[4-[methyl-(1-methylpiperidin-4-yl)amino]phenyl]methyl]quinazolin-6-yl]pent-4-ynoyl]pyrazol-3-one?
2-[(3,4-difluorophenyl)methyl]-1,5-dimethyl-4-[5-[2-[[4-[methyl-(1-methylpiperidin-4-yl)amino]phenyl]methyl]quinazolin-6-yl]pent-4-ynoyl]pyrazol-3-one has a molecular weight of 662.79 g/mol, XLogP of 5.90, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,4-difluorophenyl)methyl]-1,5-dimethyl-4-[5-[2-[[4-[methyl-(1-methylpiperidin-4-yl)amino]phenyl]methyl]quinazolin-6-yl]pent-4-ynoyl]pyrazol-3-one is sourced from PubChem (CID 58567482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).