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

C29H30ClFN6O2 — CID 146235144

IUPAC1-[(3S)-4-[6-chloro-1-(2-ethyl-4-methyl-3-pyridinyl)-7-(2-fluoro-6-hydroxyphenyl)-2H-pyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN(C2=NCN(c3c(C)ccnc3CC)c3nc(-c4c(O)cccc4F)c(Cl)cc32)[C@@H](C)C1
InChIInChI=1S/C29H30ClFN6O2/c1-5-22-27(17(3)10-11-32-22)37-16-33-28(36-13-12-35(15-18(36)4)24(39)6-2)19-14-20(30)26(34-29(19)37)25-21(31)8-7-9-23(25)38/h6-11,14,18,38H,2,5,12-13,15-16H2,1,3-4H3/t18-/m0/s1
InChIKeyFEPYVYHRQHLNNV-SFHVURJKSA-N
MW549.05 g/mol
LogP5.09
Rot. Bonds4

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

1-[(3S)-4-[6-chloro-1-(2-ethyl-4-methyl-3-pyridinyl)-7-(2-fluoro-6-hydroxyphenyl)-2H-pyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one (PubChem CID 146235144) has the molecular formula C29H30ClFN6O2 and a molecular weight of 549.05 g/mol. Its IUPAC name is 1-[(3S)-4-[6-chloro-1-(2-ethyl-4-methyl-3-pyridinyl)-7-(2-fluoro-6-hydroxyphenyl)-2H-pyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[(3S)-4-[6-chloro-1-(2-ethyl-4-methyl-3-pyridinyl)-7-(2-fluoro-6-hydroxyphenyl)-2H-pyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one
PubChem CID146235144
Molecular FormulaC29H30ClFN6O2
Molecular Weight549.05 g/mol
Exact Mass548.21
IUPAC Name1-[(3S)-4-[6-chloro-1-(2-ethyl-4-methyl-3-pyridinyl)-7-(2-fluoro-6-hydroxyphenyl)-2H-pyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN(C2=NCN(c3c(C)ccnc3CC)c3nc(-c4c(O)cccc4F)c(Cl)cc32)[C@@H](C)C1
InChIInChI=1S/C29H30ClFN6O2/c1-5-22-27(17(3)10-11-32-22)37-16-33-28(36-13-12-35(15-18(36)4)24(39)6-2)19-14-20(30)26(34-29(19)37)25-21(31)8-7-9-23(25)38/h6-11,14,18,38H,2,5,12-13,15-16H2,1,3-4H3/t18-/m0/s1
InChIKeyFEPYVYHRQHLNNV-SFHVURJKSA-N
XLogP5.09
TPSA85.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.05
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-[(3S)-4-[6-chloro-1-(2-ethyl-4-methyl-3-pyridinyl)-7-(2-fluoro-6-hydroxyphenyl)-2H-pyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[(3S)-4-[6-chloro-1-(2-ethyl-4-methyl-3-pyridinyl)-7-(2-fluoro-6-hydroxyphenyl)-2H-pyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one (CID 146235144) is 1-[(3S)-4-[6-chloro-1-(2-ethyl-4-methyl-3-pyridinyl)-7-(2-fluoro-6-hydroxyphenyl)-2H-pyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[(3S)-4-[6-chloro-1-(2-ethyl-4-methyl-3-pyridinyl)-7-(2-fluoro-6-hydroxyphenyl)-2H-pyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[(3S)-4-[6-chloro-1-(2-ethyl-4-methyl-3-pyridinyl)-7-(2-fluoro-6-hydroxyphenyl)-2H-pyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCN(C2=NCN(c3c(C)ccnc3CC)c3nc(-c4c(O)cccc4F)c(Cl)cc32)[C@@H](C)C1.
What is the InChIKey of 1-[(3S)-4-[6-chloro-1-(2-ethyl-4-methyl-3-pyridinyl)-7-(2-fluoro-6-hydroxyphenyl)-2H-pyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one?
The InChIKey is FEPYVYHRQHLNNV-SFHVURJKSA-N. The full InChI is InChI=1S/C29H30ClFN6O2/c1-5-22-27(17(3)10-11-32-22)37-16-33-28(36-13-12-35(15-18(36)4)24(39)6-2)19-14-20(30)26(34-29(19)37)25-21(31)8-7-9-23(25)38/h6-11,14,18,38H,2,5,12-13,15-16H2,1,3-4H3/t18-/m0/s1.
What are the key properties of 1-[(3S)-4-[6-chloro-1-(2-ethyl-4-methyl-3-pyridinyl)-7-(2-fluoro-6-hydroxyphenyl)-2H-pyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one?
1-[(3S)-4-[6-chloro-1-(2-ethyl-4-methyl-3-pyridinyl)-7-(2-fluoro-6-hydroxyphenyl)-2H-pyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one has a molecular weight of 549.05 g/mol, XLogP of 5.09, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-4-[6-chloro-1-(2-ethyl-4-methyl-3-pyridinyl)-7-(2-fluoro-6-hydroxyphenyl)-2H-pyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 146235144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).