2-[(3,4-difluorophenyl)methyl]-4-[5-[2-[[2-methoxy-4-[2-(1-methylpiperidin-4-yl)acetyl]phenyl]methyl]quinazolin-6-yl]pent-4-ynoyl]-1,5-dimethylpyrazol-3-one

C41H41F2N5O4 — CID 58567460

IUPAC2-[(3,4-difluorophenyl)methyl]-4-[5-[2-[[2-methoxy-4-[2-(1-methylpiperidin-4-yl)acetyl]phenyl]methyl]quinazolin-6-yl]pent-4-ynoyl]-1,5-dimethylpyrazol-3-one
SMILESCOc1cc(C(=O)CC2CCN(C)CC2)ccc1Cc1ncc2cc(C#CCCC(=O)c3c(C)n(C)n(Cc4ccc(F)c(F)c4)c3=O)ccc2n1
InChIInChI=1S/C41H41F2N5O4/c1-26-40(41(51)48(47(26)3)25-29-9-13-33(42)34(43)20-29)36(49)8-6-5-7-27-10-14-35-32(19-27)24-44-39(45-35)23-31-12-11-30(22-38(31)52-4)37(50)21-28-15-17-46(2)18-16-28/h9-14,19-20,22,24,28H,6,8,15-18,21,23,25H2,1-4H3
InChIKeyIONUCOGIOSVMJT-UHFFFAOYSA-N
MW705.81 g/mol
LogP6.29
Rot. Bonds11

About 2-[(3,4-difluorophenyl)methyl]-4-[5-[2-[[2-methoxy-4-[2-(1-methylpiperidin-4-yl)acetyl]phenyl]methyl]quinazolin-6-yl]pent-4-ynoyl]-1,5-dimethylpyrazol-3-one

2-[(3,4-difluorophenyl)methyl]-4-[5-[2-[[2-methoxy-4-[2-(1-methylpiperidin-4-yl)acetyl]phenyl]methyl]quinazolin-6-yl]pent-4-ynoyl]-1,5-dimethylpyrazol-3-one (PubChem CID 58567460) has the molecular formula C41H41F2N5O4 and a molecular weight of 705.81 g/mol. Its IUPAC name is 2-[(3,4-difluorophenyl)methyl]-4-[5-[2-[[2-methoxy-4-[2-(1-methylpiperidin-4-yl)acetyl]phenyl]methyl]quinazolin-6-yl]pent-4-ynoyl]-1,5-dimethylpyrazol-3-one.

Molecular Properties

Compound Name2-[(3,4-difluorophenyl)methyl]-4-[5-[2-[[2-methoxy-4-[2-(1-methylpiperidin-4-yl)acetyl]phenyl]methyl]quinazolin-6-yl]pent-4-ynoyl]-1,5-dimethylpyrazol-3-one
PubChem CID58567460
Molecular FormulaC41H41F2N5O4
Molecular Weight705.81 g/mol
Exact Mass705.31
IUPAC Name2-[(3,4-difluorophenyl)methyl]-4-[5-[2-[[2-methoxy-4-[2-(1-methylpiperidin-4-yl)acetyl]phenyl]methyl]quinazolin-6-yl]pent-4-ynoyl]-1,5-dimethylpyrazol-3-one
SMILESCOc1cc(C(=O)CC2CCN(C)CC2)ccc1Cc1ncc2cc(C#CCCC(=O)c3c(C)n(C)n(Cc4ccc(F)c(F)c4)c3=O)ccc2n1
InChIInChI=1S/C41H41F2N5O4/c1-26-40(41(51)48(47(26)3)25-29-9-13-33(42)34(43)20-29)36(49)8-6-5-7-27-10-14-35-32(19-27)24-44-39(45-35)23-31-12-11-30(22-38(31)52-4)37(50)21-28-15-17-46(2)18-16-28/h9-14,19-20,22,24,28H,6,8,15-18,21,23,25H2,1-4H3
InChIKeyIONUCOGIOSVMJT-UHFFFAOYSA-N
XLogP6.29
TPSA99.32 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500705.81
LogP ≤ 56.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

1-[(3,4-difluorophenyl)methyl]-N-[3-[4-[(3-methoxyphenyl)methyl-methylamino]quinazolin-6-yl]prop-2-ynyl]-2-oxopyridine-3-carboxamide
CID 67476334
US10030016, Example 5.3
CID 68160590
US10030016, Example 5.6
CID 68160930
US10030016, Example 5.5
CID 68161263
1-[(3,4-difluorophenyl)methyl]-N-[(E)-3-[2-[3-methoxy-4-[(1-methylpiperidin-4-yl)carbamoyl]anilino]quinazolin-6-yl]prop-2-enyl]-2,3-dimethyl-5-oxopyrazole-4-carboxamide
CID 44622613
1-[(3,4-difluorophenyl)methyl]-N-[(E)-3-[2-[3-methoxy-4-[(1-methylpiperidin-4-yl)carbamoyl]anilino]quinazolin-6-yl]prop-2-enyl]-6-oxopyrimidine-5-carboxamide
CID 44622614
6-fluoro-2-[6-(3-methoxyphenyl)-2-pyridin-3-ylquinazolin-4-yl]-3H-isoindol-1-one
CID 53303730
4-[(2-methoxy-4-methylphenyl)methylamino]-N-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]quinazoline-8-carboxamide
CID 58170320
2-[(3,4-Difluorophenyl)methyl]-4-[5-[2-[[4-(5-methoxypentanoyl)phenyl]methyl]quinazolin-6-yl]pent-4-ynoyl]-1,5-dimethylpyrazol-3-one
CID 58567446
2-[(3,4-Difluorophenyl)methyl]-4-[5-[2-[(4-methoxyphenyl)methyl]quinazolin-6-yl]pent-4-ynoyl]-1,5-dimethylpyrazol-3-one
CID 58567457
5-[(E)-5-[8-(2-aminoethoxy)-2-[(4-morpholin-4-ylphenyl)methyl]quinazolin-6-yl]pent-4-enoyl]-3-[(3,4-difluorophenyl)methyl]pyrimidin-4-one
CID 58567475
4-[[6-[5-[1-[(3,4-Difluorophenyl)methyl]-2,3-dimethyl-5-oxopyrazol-4-yl]-5-oxopent-1-ynyl]quinazolin-2-yl]methyl]benzoic acid
CID 58567505

Frequently Asked Questions

What is the IUPAC name of 2-[(3,4-difluorophenyl)methyl]-4-[5-[2-[[2-methoxy-4-[2-(1-methylpiperidin-4-yl)acetyl]phenyl]methyl]quinazolin-6-yl]pent-4-ynoyl]-1,5-dimethylpyrazol-3-one?
The IUPAC name of 2-[(3,4-difluorophenyl)methyl]-4-[5-[2-[[2-methoxy-4-[2-(1-methylpiperidin-4-yl)acetyl]phenyl]methyl]quinazolin-6-yl]pent-4-ynoyl]-1,5-dimethylpyrazol-3-one (CID 58567460) is 2-[(3,4-difluorophenyl)methyl]-4-[5-[2-[[2-methoxy-4-[2-(1-methylpiperidin-4-yl)acetyl]phenyl]methyl]quinazolin-6-yl]pent-4-ynoyl]-1,5-dimethylpyrazol-3-one.
What is the SMILES notation for 2-[(3,4-difluorophenyl)methyl]-4-[5-[2-[[2-methoxy-4-[2-(1-methylpiperidin-4-yl)acetyl]phenyl]methyl]quinazolin-6-yl]pent-4-ynoyl]-1,5-dimethylpyrazol-3-one?
The canonical SMILES for 2-[(3,4-difluorophenyl)methyl]-4-[5-[2-[[2-methoxy-4-[2-(1-methylpiperidin-4-yl)acetyl]phenyl]methyl]quinazolin-6-yl]pent-4-ynoyl]-1,5-dimethylpyrazol-3-one is COc1cc(C(=O)CC2CCN(C)CC2)ccc1Cc1ncc2cc(C#CCCC(=O)c3c(C)n(C)n(Cc4ccc(F)c(F)c4)c3=O)ccc2n1.
What is the InChIKey of 2-[(3,4-difluorophenyl)methyl]-4-[5-[2-[[2-methoxy-4-[2-(1-methylpiperidin-4-yl)acetyl]phenyl]methyl]quinazolin-6-yl]pent-4-ynoyl]-1,5-dimethylpyrazol-3-one?
The InChIKey is IONUCOGIOSVMJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H41F2N5O4/c1-26-40(41(51)48(47(26)3)25-29-9-13-33(42)34(43)20-29)36(49)8-6-5-7-27-10-14-35-32(19-27)24-44-39(45-35)23-31-12-11-30(22-38(31)52-4)37(50)21-28-15-17-46(2)18-16-28/h9-14,19-20,22,24,28H,6,8,15-18,21,23,25H2,1-4H3.
What are the key properties of 2-[(3,4-difluorophenyl)methyl]-4-[5-[2-[[2-methoxy-4-[2-(1-methylpiperidin-4-yl)acetyl]phenyl]methyl]quinazolin-6-yl]pent-4-ynoyl]-1,5-dimethylpyrazol-3-one?
2-[(3,4-difluorophenyl)methyl]-4-[5-[2-[[2-methoxy-4-[2-(1-methylpiperidin-4-yl)acetyl]phenyl]methyl]quinazolin-6-yl]pent-4-ynoyl]-1,5-dimethylpyrazol-3-one has a molecular weight of 705.81 g/mol, XLogP of 6.29, 11 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,4-difluorophenyl)methyl]-4-[5-[2-[[2-methoxy-4-[2-(1-methylpiperidin-4-yl)acetyl]phenyl]methyl]quinazolin-6-yl]pent-4-ynoyl]-1,5-dimethylpyrazol-3-one is sourced from PubChem (CID 58567460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).