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-fluoro-6-hydroxyphenyl)pyrido[2,3-d]pyrimidin-2-one

C31H33F2N7O3 — CID 151129093

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-fluoro-6-hydroxyphenyl)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(-c4c(O)cccc4F)c(F)cc23)C[C@@H]1C
InChIInChI=1S/C31H33F2N7O3/c1-7-24(42)39-17(5)13-38(14-18(39)6)29-19-12-21(33)27(25-20(32)9-8-10-22(25)41)36-30(19)40(31(43)37-29)28-16(4)11-23(34)35-26(28)15(2)3/h7-12,15,17-18,41H,1,13-14H2,2-6H3,(H2,34,35)/t17-,18+
InChIKeyMTUYZIQYMVEQBJ-HDICACEKSA-N
MW589.65 g/mol
LogP4.45
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-fluoro-6-hydroxyphenyl)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-fluoro-6-hydroxyphenyl)pyrido[2,3-d]pyrimidin-2-one (PubChem CID 151129093) has the molecular formula C31H33F2N7O3 and a molecular weight of 589.65 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-fluoro-6-hydroxyphenyl)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-fluoro-6-hydroxyphenyl)pyrido[2,3-d]pyrimidin-2-one
PubChem CID151129093
Molecular FormulaC31H33F2N7O3
Molecular Weight589.65 g/mol
Exact Mass589.26
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-fluoro-6-hydroxyphenyl)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(-c4c(O)cccc4F)c(F)cc23)C[C@@H]1C
InChIInChI=1S/C31H33F2N7O3/c1-7-24(42)39-17(5)13-38(14-18(39)6)29-19-12-21(33)27(25-20(32)9-8-10-22(25)41)36-30(19)40(31(43)37-29)28-16(4)11-23(34)35-26(28)15(2)3/h7-12,15,17-18,41H,1,13-14H2,2-6H3,(H2,34,35)/t17-,18+
InChIKeyMTUYZIQYMVEQBJ-HDICACEKSA-N
XLogP4.45
TPSA130.47 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500589.65
LogP ≤ 54.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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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-fluoro-6-hydroxyphenyl)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-fluoro-6-hydroxyphenyl)pyrido[2,3-d]pyrimidin-2-one (CID 151129093) 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-fluoro-6-hydroxyphenyl)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-fluoro-6-hydroxyphenyl)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-fluoro-6-hydroxyphenyl)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(-c4c(O)cccc4F)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-fluoro-6-hydroxyphenyl)pyrido[2,3-d]pyrimidin-2-one?
The InChIKey is MTUYZIQYMVEQBJ-HDICACEKSA-N. The full InChI is InChI=1S/C31H33F2N7O3/c1-7-24(42)39-17(5)13-38(14-18(39)6)29-19-12-21(33)27(25-20(32)9-8-10-22(25)41)36-30(19)40(31(43)37-29)28-16(4)11-23(34)35-26(28)15(2)3/h7-12,15,17-18,41H,1,13-14H2,2-6H3,(H2,34,35)/t17-,18+.
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-fluoro-6-hydroxyphenyl)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-fluoro-6-hydroxyphenyl)pyrido[2,3-d]pyrimidin-2-one has a molecular weight of 589.65 g/mol, XLogP of 4.45, 5 rotatable bonds, 2 hydrogen bond donors, and 9 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-fluoro-6-hydroxyphenyl)pyrido[2,3-d]pyrimidin-2-one is sourced from PubChem (CID 151129093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).