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

C34H31ClFN7O3 — CID 146254343

IUPAC1-(1-benzyl-3-cyclopropylpyrazol-4-yl)-6-chloro-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(-c3cn(Cc4ccccc4)nc3C3CC3)c3nc(-c4c(O)cccc4F)c(Cl)cc23)[C@@H](C)C1
InChIInChI=1S/C34H31ClFN7O3/c1-3-28(45)40-14-15-42(20(2)17-40)32-23-16-24(35)31(29-25(36)10-7-11-27(29)44)37-33(23)43(34(46)38-32)26-19-41(39-30(26)22-12-13-22)18-21-8-5-4-6-9-21/h3-11,16,19-20,22,44H,1,12-15,17-18H2,2H3/t20-/m0/s1
InChIKeyIDXISMQATUWSNN-FQEVSTJZSA-N
MW640.12 g/mol
LogP5.29
Rot. Bonds7

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

1-(1-benzyl-3-cyclopropylpyrazol-4-yl)-6-chloro-7-(2-fluoro-6-hydroxyphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one (PubChem CID 146254343) has the molecular formula C34H31ClFN7O3 and a molecular weight of 640.12 g/mol. Its IUPAC name is 1-(1-benzyl-3-cyclopropylpyrazol-4-yl)-6-chloro-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 Name1-(1-benzyl-3-cyclopropylpyrazol-4-yl)-6-chloro-7-(2-fluoro-6-hydroxyphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one
PubChem CID146254343
Molecular FormulaC34H31ClFN7O3
Molecular Weight640.12 g/mol
Exact Mass639.22
IUPAC Name1-(1-benzyl-3-cyclopropylpyrazol-4-yl)-6-chloro-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(-c3cn(Cc4ccccc4)nc3C3CC3)c3nc(-c4c(O)cccc4F)c(Cl)cc23)[C@@H](C)C1
InChIInChI=1S/C34H31ClFN7O3/c1-3-28(45)40-14-15-42(20(2)17-40)32-23-16-24(35)31(29-25(36)10-7-11-27(29)44)37-33(23)43(34(46)38-32)26-19-41(39-30(26)22-12-13-22)18-21-8-5-4-6-9-21/h3-11,16,19-20,22,44H,1,12-15,17-18H2,2H3/t20-/m0/s1
InChIKeyIDXISMQATUWSNN-FQEVSTJZSA-N
XLogP5.29
TPSA109.38 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.12
LogP ≤ 55.29
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-(1-benzyl-3-cyclopropylpyrazol-4-yl)-6-chloro-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 1-(1-benzyl-3-cyclopropylpyrazol-4-yl)-6-chloro-7-(2-fluoro-6-hydroxyphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one (CID 146254343) is 1-(1-benzyl-3-cyclopropylpyrazol-4-yl)-6-chloro-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 1-(1-benzyl-3-cyclopropylpyrazol-4-yl)-6-chloro-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 1-(1-benzyl-3-cyclopropylpyrazol-4-yl)-6-chloro-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(-c3cn(Cc4ccccc4)nc3C3CC3)c3nc(-c4c(O)cccc4F)c(Cl)cc23)[C@@H](C)C1.
What is the InChIKey of 1-(1-benzyl-3-cyclopropylpyrazol-4-yl)-6-chloro-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 IDXISMQATUWSNN-FQEVSTJZSA-N. The full InChI is InChI=1S/C34H31ClFN7O3/c1-3-28(45)40-14-15-42(20(2)17-40)32-23-16-24(35)31(29-25(36)10-7-11-27(29)44)37-33(23)43(34(46)38-32)26-19-41(39-30(26)22-12-13-22)18-21-8-5-4-6-9-21/h3-11,16,19-20,22,44H,1,12-15,17-18H2,2H3/t20-/m0/s1.
What are the key properties of 1-(1-benzyl-3-cyclopropylpyrazol-4-yl)-6-chloro-7-(2-fluoro-6-hydroxyphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one?
1-(1-benzyl-3-cyclopropylpyrazol-4-yl)-6-chloro-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 640.12 g/mol, XLogP of 5.29, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzyl-3-cyclopropylpyrazol-4-yl)-6-chloro-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 146254343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).