1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[4,3-d]pyrimidin-2-one

C31H33F2N7O3 — CID 162647631

IUPAC1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[4,3-d]pyrimidin-2-one
SMILESC=CC(=O)N1CCN(c2nc(=O)n(-c3c(C(C)C)ncnc3C(C)C)c3c(F)c(-c4c(O)cccc4F)ncc23)[C@@H](C)C1
InChIInChI=1S/C31H33F2N7O3/c1-7-22(42)38-11-12-39(18(6)14-38)30-19-13-34-27(23-20(32)9-8-10-21(23)41)24(33)28(19)40(31(43)37-30)29-25(16(2)3)35-15-36-26(29)17(4)5/h7-10,13,15-18,41H,1,11-12,14H2,2-6H3/t18-/m0/s1
InChIKeyXSQMOJFCOKANIN-SFHVURJKSA-N
MW589.65 g/mol
LogP4.69
Rot. Bonds6

About 1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[4,3-d]pyrimidin-2-one

1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[4,3-d]pyrimidin-2-one (PubChem CID 162647631) has the molecular formula C31H33F2N7O3 and a molecular weight of 589.65 g/mol. Its IUPAC name is 1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[4,3-d]pyrimidin-2-one.

Molecular Properties

Compound Name1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[4,3-d]pyrimidin-2-one
PubChem CID162647631
Molecular FormulaC31H33F2N7O3
Molecular Weight589.65 g/mol
Exact Mass589.26
IUPAC Name1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[4,3-d]pyrimidin-2-one
SMILESC=CC(=O)N1CCN(c2nc(=O)n(-c3c(C(C)C)ncnc3C(C)C)c3c(F)c(-c4c(O)cccc4F)ncc23)[C@@H](C)C1
InChIInChI=1S/C31H33F2N7O3/c1-7-22(42)38-11-12-39(18(6)14-38)30-19-13-34-27(23-20(32)9-8-10-21(23)41)24(33)28(19)40(31(43)37-30)29-25(16(2)3)35-15-36-26(29)17(4)5/h7-10,13,15-18,41H,1,11-12,14H2,2-6H3/t18-/m0/s1
InChIKeyXSQMOJFCOKANIN-SFHVURJKSA-N
XLogP4.69
TPSA117.34 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500589.65
LogP ≤ 54.69
H-Bond Donors ≤ 51
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-[4,6-di(propan-2-yl)pyrimidin-5-yl]-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[4,3-d]pyrimidin-2-one?
The IUPAC name of 1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[4,3-d]pyrimidin-2-one (CID 162647631) is 1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[4,3-d]pyrimidin-2-one.
What is the SMILES notation for 1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[4,3-d]pyrimidin-2-one?
The canonical SMILES for 1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[4,3-d]pyrimidin-2-one is C=CC(=O)N1CCN(c2nc(=O)n(-c3c(C(C)C)ncnc3C(C)C)c3c(F)c(-c4c(O)cccc4F)ncc23)[C@@H](C)C1.
What is the InChIKey of 1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[4,3-d]pyrimidin-2-one?
The InChIKey is XSQMOJFCOKANIN-SFHVURJKSA-N. The full InChI is InChI=1S/C31H33F2N7O3/c1-7-22(42)38-11-12-39(18(6)14-38)30-19-13-34-27(23-20(32)9-8-10-21(23)41)24(33)28(19)40(31(43)37-30)29-25(16(2)3)35-15-36-26(29)17(4)5/h7-10,13,15-18,41H,1,11-12,14H2,2-6H3/t18-/m0/s1.
What are the key properties of 1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[4,3-d]pyrimidin-2-one?
1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[4,3-d]pyrimidin-2-one has a molecular weight of 589.65 g/mol, XLogP of 4.69, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[4,3-d]pyrimidin-2-one is sourced from PubChem (CID 162647631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).