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

C33H28F2N4O3 — CID 58567457

IUPAC2-[(3,4-difluorophenyl)methyl]-4-[5-[2-[(4-methoxyphenyl)methyl]quinazolin-6-yl]pent-4-ynoyl]-1,5-dimethylpyrazol-3-one
SMILESCOc1ccc(Cc2ncc3cc(C#CCCC(=O)c4c(C)n(C)n(Cc5ccc(F)c(F)c5)c4=O)ccc3n2)cc1
InChIInChI=1S/C33H28F2N4O3/c1-21-32(33(41)39(38(21)2)20-24-10-14-27(34)28(35)17-24)30(40)7-5-4-6-22-11-15-29-25(16-22)19-36-31(37-29)18-23-8-12-26(42-3)13-9-23/h8-17,19H,5,7,18,20H2,1-3H3
InChIKeyCWNSHFIUQWBEDV-UHFFFAOYSA-N
MW566.61 g/mol
LogP5.38
Rot. Bonds8

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

2-[(3,4-difluorophenyl)methyl]-4-[5-[2-[(4-methoxyphenyl)methyl]quinazolin-6-yl]pent-4-ynoyl]-1,5-dimethylpyrazol-3-one (PubChem CID 58567457) has the molecular formula C33H28F2N4O3 and a molecular weight of 566.61 g/mol. Its IUPAC name is 2-[(3,4-difluorophenyl)methyl]-4-[5-[2-[(4-methoxyphenyl)methyl]quinazolin-6-yl]pent-4-ynoyl]-1,5-dimethylpyrazol-3-one.

Molecular Properties

Compound Name2-[(3,4-difluorophenyl)methyl]-4-[5-[2-[(4-methoxyphenyl)methyl]quinazolin-6-yl]pent-4-ynoyl]-1,5-dimethylpyrazol-3-one
PubChem CID58567457
Molecular FormulaC33H28F2N4O3
Molecular Weight566.61 g/mol
Exact Mass566.21
IUPAC Name2-[(3,4-difluorophenyl)methyl]-4-[5-[2-[(4-methoxyphenyl)methyl]quinazolin-6-yl]pent-4-ynoyl]-1,5-dimethylpyrazol-3-one
SMILESCOc1ccc(Cc2ncc3cc(C#CCCC(=O)c4c(C)n(C)n(Cc5ccc(F)c(F)c5)c4=O)ccc3n2)cc1
InChIInChI=1S/C33H28F2N4O3/c1-21-32(33(41)39(38(21)2)20-24-10-14-27(34)28(35)17-24)30(40)7-5-4-6-22-11-15-29-25(16-22)19-36-31(37-29)18-23-8-12-26(42-3)13-9-23/h8-17,19H,5,7,18,20H2,1-3H3
InChIKeyCWNSHFIUQWBEDV-UHFFFAOYSA-N
XLogP5.38
TPSA79.01 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.61
LogP ≤ 55.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-(2-aminoquinazolin-6-yl)-1-(4-methoxyphenyl)-4-methylpyridin-2(1H)-one
CID 24879309
3-(2-aminoquinazolin-6-yl)-1-(3-methoxyphenyl)-4-methylpyridin-2(1H)-one
CID 24879310
1-[(3,4-difluorophenyl)methyl]-N-[3-(4-methoxyquinazolin-6-yl)prop-2-ynyl]-6-oxopyrimidine-5-carboxamide
CID 67476163
1-[(3,4-difluorophenyl)methyl]-N-[3-[4-[2-(furan-2-yl)ethylamino]quinazolin-6-yl]prop-2-ynyl]-6-oxopyrimidine-5-carboxamide
CID 67476294
1-[(3,4-difluorophenyl)methyl]-N-[3-[4-[2-(3,4-dimethoxyphenyl)ethylamino]quinazolin-6-yl]prop-2-ynyl]-6-oxopyrimidine-5-carboxamide
CID 67476297
1-[(3,4-difluorophenyl)methyl]-N-[3-[4-[2-(4-methoxyphenyl)ethylamino]quinazolin-6-yl]prop-2-ynyl]-6-oxopyrimidine-5-carboxamide
CID 67476307
1-[(3,4-difluorophenyl)methyl]-N-[3-[4-[(3-methoxyphenyl)methyl-methylamino]quinazolin-6-yl]prop-2-ynyl]-2-oxopyridine-3-carboxamide
CID 67476334
1-[(3,4-difluorophenyl)methyl]-N-[3-[4-[(4-methoxyphenyl)methyl-methylamino]quinazolin-6-yl]prop-2-ynyl]-2-oxopyridine-3-carboxamide
CID 67476341
1-Benzyl-4-(4-fluorophenyl)-2-methyl-5-(2-phenoxypyrimidin-4-yl)pyrazol-3-one
CID 23449879
3-(2-Aminoquinazolin-6-yl)-4-methyl-1-[3-(trifluoromethoxy)phenyl]pyridin-2-one
CID 25068727
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-[[2-methoxy-4-[2-(1-methylpiperidin-4-yl)acetyl]phenyl]methyl]quinazolin-6-yl]pent-4-ynoyl]-1,5-dimethylpyrazol-3-one
CID 58567460

Frequently Asked Questions

What is the IUPAC name of 2-[(3,4-difluorophenyl)methyl]-4-[5-[2-[(4-methoxyphenyl)methyl]quinazolin-6-yl]pent-4-ynoyl]-1,5-dimethylpyrazol-3-one?
The IUPAC name of 2-[(3,4-difluorophenyl)methyl]-4-[5-[2-[(4-methoxyphenyl)methyl]quinazolin-6-yl]pent-4-ynoyl]-1,5-dimethylpyrazol-3-one (CID 58567457) is 2-[(3,4-difluorophenyl)methyl]-4-[5-[2-[(4-methoxyphenyl)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-[(4-methoxyphenyl)methyl]quinazolin-6-yl]pent-4-ynoyl]-1,5-dimethylpyrazol-3-one?
The canonical SMILES for 2-[(3,4-difluorophenyl)methyl]-4-[5-[2-[(4-methoxyphenyl)methyl]quinazolin-6-yl]pent-4-ynoyl]-1,5-dimethylpyrazol-3-one is COc1ccc(Cc2ncc3cc(C#CCCC(=O)c4c(C)n(C)n(Cc5ccc(F)c(F)c5)c4=O)ccc3n2)cc1.
What is the InChIKey of 2-[(3,4-difluorophenyl)methyl]-4-[5-[2-[(4-methoxyphenyl)methyl]quinazolin-6-yl]pent-4-ynoyl]-1,5-dimethylpyrazol-3-one?
The InChIKey is CWNSHFIUQWBEDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H28F2N4O3/c1-21-32(33(41)39(38(21)2)20-24-10-14-27(34)28(35)17-24)30(40)7-5-4-6-22-11-15-29-25(16-22)19-36-31(37-29)18-23-8-12-26(42-3)13-9-23/h8-17,19H,5,7,18,20H2,1-3H3.
What are the key properties of 2-[(3,4-difluorophenyl)methyl]-4-[5-[2-[(4-methoxyphenyl)methyl]quinazolin-6-yl]pent-4-ynoyl]-1,5-dimethylpyrazol-3-one?
2-[(3,4-difluorophenyl)methyl]-4-[5-[2-[(4-methoxyphenyl)methyl]quinazolin-6-yl]pent-4-ynoyl]-1,5-dimethylpyrazol-3-one has a molecular weight of 566.61 g/mol, XLogP of 5.38, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,4-difluorophenyl)methyl]-4-[5-[2-[(4-methoxyphenyl)methyl]quinazolin-6-yl]pent-4-ynoyl]-1,5-dimethylpyrazol-3-one is sourced from PubChem (CID 58567457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).