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

C29H28ClFN6O3 — CID 146235593

IUPAC6-chloro-1-(2-ethyl-4-methyl-3-pyridinyl)-7-(2-fluoro-6-hydroxyphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one
SMILESC=CC(=O)N1CCN(c2nc(=O)n(-c3c(C)ccnc3CC)c3nc(-c4c(O)cccc4F)c(Cl)cc23)[C@@H](C)C1
InChIInChI=1S/C29H28ClFN6O3/c1-5-21-26(16(3)10-11-32-21)37-28-18(14-19(30)25(33-28)24-20(31)8-7-9-22(24)38)27(34-29(37)40)36-13-12-35(15-17(36)4)23(39)6-2/h6-11,14,17,38H,2,5,12-13,15H2,1,3-4H3/t17-/m0/s1
InChIKeySMWRETJSMBKBCJ-KRWDZBQOSA-N
MW563.03 g/mol
LogP4.43
Rot. Bonds5

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

6-chloro-1-(2-ethyl-4-methyl-3-pyridinyl)-7-(2-fluoro-6-hydroxyphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one (PubChem CID 146235593) has the molecular formula C29H28ClFN6O3 and a molecular weight of 563.03 g/mol. Its IUPAC name is 6-chloro-1-(2-ethyl-4-methyl-3-pyridinyl)-7-(2-fluoro-6-hydroxyphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one.

Molecular Properties

Compound Name6-chloro-1-(2-ethyl-4-methyl-3-pyridinyl)-7-(2-fluoro-6-hydroxyphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one
PubChem CID146235593
Molecular FormulaC29H28ClFN6O3
Molecular Weight563.03 g/mol
Exact Mass562.19
IUPAC Name6-chloro-1-(2-ethyl-4-methyl-3-pyridinyl)-7-(2-fluoro-6-hydroxyphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one
SMILESC=CC(=O)N1CCN(c2nc(=O)n(-c3c(C)ccnc3CC)c3nc(-c4c(O)cccc4F)c(Cl)cc23)[C@@H](C)C1
InChIInChI=1S/C29H28ClFN6O3/c1-5-21-26(16(3)10-11-32-21)37-28-18(14-19(30)25(33-28)24-20(31)8-7-9-22(24)38)27(34-29(37)40)36-13-12-35(15-17(36)4)23(39)6-2/h6-11,14,17,38H,2,5,12-13,15H2,1,3-4H3/t17-/m0/s1
InChIKeySMWRETJSMBKBCJ-KRWDZBQOSA-N
XLogP4.43
TPSA104.45 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.03
LogP ≤ 54.43
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-chloro-1-(2-ethyl-4-methyl-3-pyridinyl)-7-(2-fluoro-6-hydroxyphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one?
The IUPAC name of 6-chloro-1-(2-ethyl-4-methyl-3-pyridinyl)-7-(2-fluoro-6-hydroxyphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one (CID 146235593) is 6-chloro-1-(2-ethyl-4-methyl-3-pyridinyl)-7-(2-fluoro-6-hydroxyphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one.
What is the SMILES notation for 6-chloro-1-(2-ethyl-4-methyl-3-pyridinyl)-7-(2-fluoro-6-hydroxyphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one?
The canonical SMILES for 6-chloro-1-(2-ethyl-4-methyl-3-pyridinyl)-7-(2-fluoro-6-hydroxyphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one is C=CC(=O)N1CCN(c2nc(=O)n(-c3c(C)ccnc3CC)c3nc(-c4c(O)cccc4F)c(Cl)cc23)[C@@H](C)C1.
What is the InChIKey of 6-chloro-1-(2-ethyl-4-methyl-3-pyridinyl)-7-(2-fluoro-6-hydroxyphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one?
The InChIKey is SMWRETJSMBKBCJ-KRWDZBQOSA-N. The full InChI is InChI=1S/C29H28ClFN6O3/c1-5-21-26(16(3)10-11-32-21)37-28-18(14-19(30)25(33-28)24-20(31)8-7-9-22(24)38)27(34-29(37)40)36-13-12-35(15-17(36)4)23(39)6-2/h6-11,14,17,38H,2,5,12-13,15H2,1,3-4H3/t17-/m0/s1.
What are the key properties of 6-chloro-1-(2-ethyl-4-methyl-3-pyridinyl)-7-(2-fluoro-6-hydroxyphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one?
6-chloro-1-(2-ethyl-4-methyl-3-pyridinyl)-7-(2-fluoro-6-hydroxyphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one has a molecular weight of 563.03 g/mol, XLogP of 4.43, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-1-(2-ethyl-4-methyl-3-pyridinyl)-7-(2-fluoro-6-hydroxyphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one is sourced from PubChem (CID 146235593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).