6-[5-[1-[(3,4-difluorophenyl)methyl]-2,3-dimethyl-5-oxopyrazol-4-yl]-5-oxopent-1-ynyl]-5-methyl-2-[(4-morpholin-4-ylphenyl)methyl]-8-propan-2-ylpyrido[2,3-d]pyrimidin-7-one

C39H40F2N6O4 — CID 58567780

IUPAC6-[5-[1-[(3,4-difluorophenyl)methyl]-2,3-dimethyl-5-oxopyrazol-4-yl]-5-oxopent-1-ynyl]-5-methyl-2-[(4-morpholin-4-ylphenyl)methyl]-8-propan-2-ylpyrido[2,3-d]pyrimidin-7-one
SMILESCc1c(C#CCCC(=O)c2c(C)n(C)n(Cc3ccc(F)c(F)c3)c2=O)c(=O)n(C(C)C)c2nc(Cc3ccc(N4CCOCC4)cc3)ncc12
InChIInChI=1S/C39H40F2N6O4/c1-24(2)47-37-31(22-42-35(43-37)21-27-10-13-29(14-11-27)45-16-18-51-19-17-45)25(3)30(38(47)49)8-6-7-9-34(48)36-26(4)44(5)46(39(36)50)23-28-12-15-32(40)33(41)20-28/h10-15,20,22,24H,7,9,16-19,21,23H2,1-5H3
InChIKeyQEHQRELUSQVDRQ-UHFFFAOYSA-N
MW694.78 g/mol
LogP5.26
Rot. Bonds9

About 6-[5-[1-[(3,4-difluorophenyl)methyl]-2,3-dimethyl-5-oxopyrazol-4-yl]-5-oxopent-1-ynyl]-5-methyl-2-[(4-morpholin-4-ylphenyl)methyl]-8-propan-2-ylpyrido[2,3-d]pyrimidin-7-one

6-[5-[1-[(3,4-difluorophenyl)methyl]-2,3-dimethyl-5-oxopyrazol-4-yl]-5-oxopent-1-ynyl]-5-methyl-2-[(4-morpholin-4-ylphenyl)methyl]-8-propan-2-ylpyrido[2,3-d]pyrimidin-7-one (PubChem CID 58567780) has the molecular formula C39H40F2N6O4 and a molecular weight of 694.78 g/mol. Its IUPAC name is 6-[5-[1-[(3,4-difluorophenyl)methyl]-2,3-dimethyl-5-oxopyrazol-4-yl]-5-oxopent-1-ynyl]-5-methyl-2-[(4-morpholin-4-ylphenyl)methyl]-8-propan-2-ylpyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

Compound Name6-[5-[1-[(3,4-difluorophenyl)methyl]-2,3-dimethyl-5-oxopyrazol-4-yl]-5-oxopent-1-ynyl]-5-methyl-2-[(4-morpholin-4-ylphenyl)methyl]-8-propan-2-ylpyrido[2,3-d]pyrimidin-7-one
PubChem CID58567780
Molecular FormulaC39H40F2N6O4
Molecular Weight694.78 g/mol
Exact Mass694.31
IUPAC Name6-[5-[1-[(3,4-difluorophenyl)methyl]-2,3-dimethyl-5-oxopyrazol-4-yl]-5-oxopent-1-ynyl]-5-methyl-2-[(4-morpholin-4-ylphenyl)methyl]-8-propan-2-ylpyrido[2,3-d]pyrimidin-7-one
SMILESCc1c(C#CCCC(=O)c2c(C)n(C)n(Cc3ccc(F)c(F)c3)c2=O)c(=O)n(C(C)C)c2nc(Cc3ccc(N4CCOCC4)cc3)ncc12
InChIInChI=1S/C39H40F2N6O4/c1-24(2)47-37-31(22-42-35(43-37)21-27-10-13-29(14-11-27)45-16-18-51-19-17-45)25(3)30(38(47)49)8-6-7-9-34(48)36-26(4)44(5)46(39(36)50)23-28-12-15-32(40)33(41)20-28/h10-15,20,22,24H,7,9,16-19,21,23H2,1-5H3
InChIKeyQEHQRELUSQVDRQ-UHFFFAOYSA-N
XLogP5.26
TPSA104.25 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500694.78
LogP ≤ 55.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 6-[5-[1-[(3,4-difluorophenyl)methyl]-2,3-dimethyl-5-oxopyrazol-4-yl]-5-oxopent-1-ynyl]-5-methyl-2-[(4-morpholin-4-ylphenyl)methyl]-8-propan-2-ylpyrido[2,3-d]pyrimidin-7-one with MolForge

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Related Compounds

methyl 4-[[6-[5-[1-[(3,4-difluorophenyl)methyl]-2,3-dimethyl-5-oxopyrazol-4-yl]-5-oxopent-1-ynyl]quinazolin-2-yl]methyl]benzoate
CID 58567642
2-[(3,4-difluorophenyl)methyl]-4-[5-[2-[[4-[5-(dimethylamino)pentanoyl]phenyl]methyl]quinazolin-6-yl]pent-4-ynoyl]-1,5-dimethylpyrazol-3-one
CID 58567496
5-[5-[8-(2-aminoethoxy)-2-[(4-morpholin-4-ylphenyl)methyl]quinazolin-6-yl]pent-4-ynoyl]-3-[(3,4-difluorophenyl)methyl]pyrimidin-4-one
CID 58567518
4-[5-[2-[[4-[(dimethylamino)methyl]phenyl]methyl]quinazolin-6-yl]pent-4-ynoyl]-1,5-dimethyl-2-(thiophen-2-ylmethyl)pyrazol-3-one
CID 58567707
1-[(6-chloro-3-pyridinyl)methyl]-N-[3-[5-methyl-2-(4-morpholin-4-ylanilino)-7-oxo-8-propan-2-ylpyrido[2,3-d]pyrimidin-6-yl]prop-2-ynyl]-2-oxopyridine-3-carboxamide
CID 44629250
4-[5-(2-benzylquinazolin-6-yl)pent-4-ynoyl]-2-[(3,4-difluorophenyl)methyl]pyridazin-3-one
CID 58567485
3-(3,4-difluorophenyl)-1-[6-morpholin-4-yl-2-propan-2-yl-1-(pyridin-2-ylmethyl)indol-3-yl]propan-1-one
CID 159101760
2-(3,4-difluorophenyl)-N-(2,6-dimethyl-4-morpholin-4-ylphenyl)acetamide
CID 11574057
4-(2,3-dimethyl-1-propan-2-ylindol-5-yl)morpholine
CID 156561449
3-methyl-4-[5-methyl-2-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]sulfanylaniline
CID 158520670
4-[4-[(3,4-difluorophenyl)methoxy]-6-methylpyrimidin-2-yl]morpholine
CID 95923309
4-[2-methoxy-4-[5-methyl-2-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]phenyl]-3-oxobutanenitrile
CID 159521106

Frequently Asked Questions

What is the IUPAC name of 6-[5-[1-[(3,4-difluorophenyl)methyl]-2,3-dimethyl-5-oxopyrazol-4-yl]-5-oxopent-1-ynyl]-5-methyl-2-[(4-morpholin-4-ylphenyl)methyl]-8-propan-2-ylpyrido[2,3-d]pyrimidin-7-one?
The IUPAC name of 6-[5-[1-[(3,4-difluorophenyl)methyl]-2,3-dimethyl-5-oxopyrazol-4-yl]-5-oxopent-1-ynyl]-5-methyl-2-[(4-morpholin-4-ylphenyl)methyl]-8-propan-2-ylpyrido[2,3-d]pyrimidin-7-one (CID 58567780) is 6-[5-[1-[(3,4-difluorophenyl)methyl]-2,3-dimethyl-5-oxopyrazol-4-yl]-5-oxopent-1-ynyl]-5-methyl-2-[(4-morpholin-4-ylphenyl)methyl]-8-propan-2-ylpyrido[2,3-d]pyrimidin-7-one.
What is the SMILES notation for 6-[5-[1-[(3,4-difluorophenyl)methyl]-2,3-dimethyl-5-oxopyrazol-4-yl]-5-oxopent-1-ynyl]-5-methyl-2-[(4-morpholin-4-ylphenyl)methyl]-8-propan-2-ylpyrido[2,3-d]pyrimidin-7-one?
The canonical SMILES for 6-[5-[1-[(3,4-difluorophenyl)methyl]-2,3-dimethyl-5-oxopyrazol-4-yl]-5-oxopent-1-ynyl]-5-methyl-2-[(4-morpholin-4-ylphenyl)methyl]-8-propan-2-ylpyrido[2,3-d]pyrimidin-7-one is Cc1c(C#CCCC(=O)c2c(C)n(C)n(Cc3ccc(F)c(F)c3)c2=O)c(=O)n(C(C)C)c2nc(Cc3ccc(N4CCOCC4)cc3)ncc12.
What is the InChIKey of 6-[5-[1-[(3,4-difluorophenyl)methyl]-2,3-dimethyl-5-oxopyrazol-4-yl]-5-oxopent-1-ynyl]-5-methyl-2-[(4-morpholin-4-ylphenyl)methyl]-8-propan-2-ylpyrido[2,3-d]pyrimidin-7-one?
The InChIKey is QEHQRELUSQVDRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H40F2N6O4/c1-24(2)47-37-31(22-42-35(43-37)21-27-10-13-29(14-11-27)45-16-18-51-19-17-45)25(3)30(38(47)49)8-6-7-9-34(48)36-26(4)44(5)46(39(36)50)23-28-12-15-32(40)33(41)20-28/h10-15,20,22,24H,7,9,16-19,21,23H2,1-5H3.
What are the key properties of 6-[5-[1-[(3,4-difluorophenyl)methyl]-2,3-dimethyl-5-oxopyrazol-4-yl]-5-oxopent-1-ynyl]-5-methyl-2-[(4-morpholin-4-ylphenyl)methyl]-8-propan-2-ylpyrido[2,3-d]pyrimidin-7-one?
6-[5-[1-[(3,4-difluorophenyl)methyl]-2,3-dimethyl-5-oxopyrazol-4-yl]-5-oxopent-1-ynyl]-5-methyl-2-[(4-morpholin-4-ylphenyl)methyl]-8-propan-2-ylpyrido[2,3-d]pyrimidin-7-one has a molecular weight of 694.78 g/mol, XLogP of 5.26, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[5-[1-[(3,4-difluorophenyl)methyl]-2,3-dimethyl-5-oxopyrazol-4-yl]-5-oxopent-1-ynyl]-5-methyl-2-[(4-morpholin-4-ylphenyl)methyl]-8-propan-2-ylpyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 58567780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).