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

C29H28F2N6O3 — CID 146235674

IUPAC6-fluoro-7-(2-fluoro-6-hydroxyphenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-(4-prop-2-enoylpiperazin-1-yl)pyrido[2,3-d]pyrimidin-2-one
SMILESC=CC(=O)N1CCN(c2nc(=O)n(-c3c(C)ccnc3C(C)C)c3nc(-c4c(O)cccc4F)c(F)cc23)CC1
InChIInChI=1S/C29H28F2N6O3/c1-5-22(39)35-11-13-36(14-12-35)27-18-15-20(31)25(23-19(30)7-6-8-21(23)38)33-28(18)37(29(40)34-27)26-17(4)9-10-32-24(26)16(2)3/h5-10,15-16,38H,1,11-14H2,2-4H3
InChIKeyVOCNQMVVFMLCMM-UHFFFAOYSA-N
MW546.58 g/mol
LogP4.09
Rot. Bonds5

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

6-fluoro-7-(2-fluoro-6-hydroxyphenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-(4-prop-2-enoylpiperazin-1-yl)pyrido[2,3-d]pyrimidin-2-one (PubChem CID 146235674) has the molecular formula C29H28F2N6O3 and a molecular weight of 546.58 g/mol. Its IUPAC name is 6-fluoro-7-(2-fluoro-6-hydroxyphenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-(4-prop-2-enoylpiperazin-1-yl)pyrido[2,3-d]pyrimidin-2-one.

Molecular Properties

Compound Name6-fluoro-7-(2-fluoro-6-hydroxyphenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-(4-prop-2-enoylpiperazin-1-yl)pyrido[2,3-d]pyrimidin-2-one
PubChem CID146235674
Molecular FormulaC29H28F2N6O3
Molecular Weight546.58 g/mol
Exact Mass546.22
IUPAC Name6-fluoro-7-(2-fluoro-6-hydroxyphenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-(4-prop-2-enoylpiperazin-1-yl)pyrido[2,3-d]pyrimidin-2-one
SMILESC=CC(=O)N1CCN(c2nc(=O)n(-c3c(C)ccnc3C(C)C)c3nc(-c4c(O)cccc4F)c(F)cc23)CC1
InChIInChI=1S/C29H28F2N6O3/c1-5-22(39)35-11-13-36(14-12-35)27-18-15-20(31)25(23-19(30)7-6-8-21(23)38)33-28(18)37(29(40)34-27)26-17(4)9-10-32-24(26)16(2)3/h5-10,15-16,38H,1,11-14H2,2-4H3
InChIKeyVOCNQMVVFMLCMM-UHFFFAOYSA-N
XLogP4.09
TPSA104.45 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.58
LogP ≤ 54.09
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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Frequently Asked Questions

What is the IUPAC name of 6-fluoro-7-(2-fluoro-6-hydroxyphenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-(4-prop-2-enoylpiperazin-1-yl)pyrido[2,3-d]pyrimidin-2-one?
The IUPAC name of 6-fluoro-7-(2-fluoro-6-hydroxyphenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-(4-prop-2-enoylpiperazin-1-yl)pyrido[2,3-d]pyrimidin-2-one (CID 146235674) is 6-fluoro-7-(2-fluoro-6-hydroxyphenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-(4-prop-2-enoylpiperazin-1-yl)pyrido[2,3-d]pyrimidin-2-one.
What is the SMILES notation for 6-fluoro-7-(2-fluoro-6-hydroxyphenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-(4-prop-2-enoylpiperazin-1-yl)pyrido[2,3-d]pyrimidin-2-one?
The canonical SMILES for 6-fluoro-7-(2-fluoro-6-hydroxyphenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-(4-prop-2-enoylpiperazin-1-yl)pyrido[2,3-d]pyrimidin-2-one is C=CC(=O)N1CCN(c2nc(=O)n(-c3c(C)ccnc3C(C)C)c3nc(-c4c(O)cccc4F)c(F)cc23)CC1.
What is the InChIKey of 6-fluoro-7-(2-fluoro-6-hydroxyphenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-(4-prop-2-enoylpiperazin-1-yl)pyrido[2,3-d]pyrimidin-2-one?
The InChIKey is VOCNQMVVFMLCMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28F2N6O3/c1-5-22(39)35-11-13-36(14-12-35)27-18-15-20(31)25(23-19(30)7-6-8-21(23)38)33-28(18)37(29(40)34-27)26-17(4)9-10-32-24(26)16(2)3/h5-10,15-16,38H,1,11-14H2,2-4H3.
What are the key properties of 6-fluoro-7-(2-fluoro-6-hydroxyphenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-(4-prop-2-enoylpiperazin-1-yl)pyrido[2,3-d]pyrimidin-2-one?
6-fluoro-7-(2-fluoro-6-hydroxyphenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-(4-prop-2-enoylpiperazin-1-yl)pyrido[2,3-d]pyrimidin-2-one has a molecular weight of 546.58 g/mol, XLogP of 4.09, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-7-(2-fluoro-6-hydroxyphenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-(4-prop-2-enoylpiperazin-1-yl)pyrido[2,3-d]pyrimidin-2-one is sourced from PubChem (CID 146235674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).