1-(6-amino-4-methyl-2-propan-2-yl-3-pyridinyl)-4-[(3S,5R)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-6-fluoro-7-(2-fluorophenyl)pyrido[2,3-d]pyrimidin-2-one

C31H33F2N7O2 — CID 150389722

IUPAC1-(6-amino-4-methyl-2-propan-2-yl-3-pyridinyl)-4-[(3S,5R)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-6-fluoro-7-(2-fluorophenyl)pyrido[2,3-d]pyrimidin-2-one
SMILESC=CC(=O)N1[C@H](C)CN(c2nc(=O)n(-c3c(C)cc(N)nc3C(C)C)c3nc(-c4ccccc4F)c(F)cc23)C[C@@H]1C
InChIInChI=1S/C31H33F2N7O2/c1-7-25(41)39-18(5)14-38(15-19(39)6)29-21-13-23(33)27(20-10-8-9-11-22(20)32)36-30(21)40(31(42)37-29)28-17(4)12-24(34)35-26(28)16(2)3/h7-13,16,18-19H,1,14-15H2,2-6H3,(H2,34,35)/t18-,19+
InChIKeyHBLGRADZFIEREQ-KDURUIRLSA-N
MW573.65 g/mol
LogP4.75
Rot. Bonds5

About 1-(6-amino-4-methyl-2-propan-2-yl-3-pyridinyl)-4-[(3S,5R)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-6-fluoro-7-(2-fluorophenyl)pyrido[2,3-d]pyrimidin-2-one

1-(6-amino-4-methyl-2-propan-2-yl-3-pyridinyl)-4-[(3S,5R)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-6-fluoro-7-(2-fluorophenyl)pyrido[2,3-d]pyrimidin-2-one (PubChem CID 150389722) has the molecular formula C31H33F2N7O2 and a molecular weight of 573.65 g/mol. Its IUPAC name is 1-(6-amino-4-methyl-2-propan-2-yl-3-pyridinyl)-4-[(3S,5R)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-6-fluoro-7-(2-fluorophenyl)pyrido[2,3-d]pyrimidin-2-one.

Molecular Properties

Compound Name1-(6-amino-4-methyl-2-propan-2-yl-3-pyridinyl)-4-[(3S,5R)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-6-fluoro-7-(2-fluorophenyl)pyrido[2,3-d]pyrimidin-2-one
PubChem CID150389722
Molecular FormulaC31H33F2N7O2
Molecular Weight573.65 g/mol
Exact Mass573.27
IUPAC Name1-(6-amino-4-methyl-2-propan-2-yl-3-pyridinyl)-4-[(3S,5R)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-6-fluoro-7-(2-fluorophenyl)pyrido[2,3-d]pyrimidin-2-one
SMILESC=CC(=O)N1[C@H](C)CN(c2nc(=O)n(-c3c(C)cc(N)nc3C(C)C)c3nc(-c4ccccc4F)c(F)cc23)C[C@@H]1C
InChIInChI=1S/C31H33F2N7O2/c1-7-25(41)39-18(5)14-38(15-19(39)6)29-21-13-23(33)27(20-10-8-9-11-22(20)32)36-30(21)40(31(42)37-29)28-17(4)12-24(34)35-26(28)16(2)3/h7-13,16,18-19H,1,14-15H2,2-6H3,(H2,34,35)/t18-,19+
InChIKeyHBLGRADZFIEREQ-KDURUIRLSA-N
XLogP4.75
TPSA110.24 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500573.65
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

Garsorasib
CID 155332312
1-[[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]-3-(2-oxo-1H-quinolin-5-yl)urea
CID 162664133
1-[[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]-3-(2-oxo-1H-quinolin-7-yl)urea
CID 162666624
1-(1-Methyl-2-oxoquinolin-5-yl)-3-[[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]urea
CID 162667011
4-(cyclohexylmethyl)-6-(3,4-difluorophenyl)-2-(2-morpholinoethylamino)pyrido[2,3-b]pyrazin-3(4H)-one
CID 24883368
4-(cyclohexylmethyl)-6-(4-fluorophenyl)-2-(2-morpholinoethylamino)pyrido[2,3-b]pyrazin-3(4H)-one
CID 45267744
6-(4-fluorophenyl)-4-(pyridin-3-ylmethyl)-2-((tetrahydro-2H-pyran-4-yl)methylamino)pyrido[2,3-b]pyrazin-3(4H)-one
CID 45268626
4-(cyclohexylmethyl)-6-(4-fluorophenyl)-2-(pyridin-3-ylmethylamino)pyrido[2,3-b]pyrazin-3(4H)-one
CID 45268639
6-(4-fluorophenyl)-2-(2-morpholinoethylamino)-4-(2-propoxyethyl)pyrido[2,3-b]pyrazin-3(4H)-one
CID 45268646
6-(4-fluorophenyl)-4-(pyridin-2-ylmethyl)-2-((tetrahydro-2H-pyran-4-yl)methylamino)pyrido[2,3-b]pyrazin-3(4H)-one
CID 45269469
2-(4-(cyclohexylmethyl)-6-(4-fluorophenyl)-3-oxo-3,4-dihydropyrido[2,3-b]pyrazin-2-ylamino)-N,N-dimethylacetamide
CID 45269481
2-amino-4-(cyclohexylmethyl)-6-(4-fluorophenyl)pyrido[2,3-b]pyrazin-3(4H)-one
CID 45270308

Frequently Asked Questions

What is the IUPAC name of 1-(6-amino-4-methyl-2-propan-2-yl-3-pyridinyl)-4-[(3S,5R)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-6-fluoro-7-(2-fluorophenyl)pyrido[2,3-d]pyrimidin-2-one?
The IUPAC name of 1-(6-amino-4-methyl-2-propan-2-yl-3-pyridinyl)-4-[(3S,5R)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-6-fluoro-7-(2-fluorophenyl)pyrido[2,3-d]pyrimidin-2-one (CID 150389722) is 1-(6-amino-4-methyl-2-propan-2-yl-3-pyridinyl)-4-[(3S,5R)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-6-fluoro-7-(2-fluorophenyl)pyrido[2,3-d]pyrimidin-2-one.
What is the SMILES notation for 1-(6-amino-4-methyl-2-propan-2-yl-3-pyridinyl)-4-[(3S,5R)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-6-fluoro-7-(2-fluorophenyl)pyrido[2,3-d]pyrimidin-2-one?
The canonical SMILES for 1-(6-amino-4-methyl-2-propan-2-yl-3-pyridinyl)-4-[(3S,5R)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-6-fluoro-7-(2-fluorophenyl)pyrido[2,3-d]pyrimidin-2-one is C=CC(=O)N1[C@H](C)CN(c2nc(=O)n(-c3c(C)cc(N)nc3C(C)C)c3nc(-c4ccccc4F)c(F)cc23)C[C@@H]1C.
What is the InChIKey of 1-(6-amino-4-methyl-2-propan-2-yl-3-pyridinyl)-4-[(3S,5R)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-6-fluoro-7-(2-fluorophenyl)pyrido[2,3-d]pyrimidin-2-one?
The InChIKey is HBLGRADZFIEREQ-KDURUIRLSA-N. The full InChI is InChI=1S/C31H33F2N7O2/c1-7-25(41)39-18(5)14-38(15-19(39)6)29-21-13-23(33)27(20-10-8-9-11-22(20)32)36-30(21)40(31(42)37-29)28-17(4)12-24(34)35-26(28)16(2)3/h7-13,16,18-19H,1,14-15H2,2-6H3,(H2,34,35)/t18-,19+.
What are the key properties of 1-(6-amino-4-methyl-2-propan-2-yl-3-pyridinyl)-4-[(3S,5R)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-6-fluoro-7-(2-fluorophenyl)pyrido[2,3-d]pyrimidin-2-one?
1-(6-amino-4-methyl-2-propan-2-yl-3-pyridinyl)-4-[(3S,5R)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-6-fluoro-7-(2-fluorophenyl)pyrido[2,3-d]pyrimidin-2-one has a molecular weight of 573.65 g/mol, XLogP of 4.75, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-amino-4-methyl-2-propan-2-yl-3-pyridinyl)-4-[(3S,5R)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-6-fluoro-7-(2-fluorophenyl)pyrido[2,3-d]pyrimidin-2-one is sourced from PubChem (CID 150389722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).