6-chloro-1-(cyclopropylmethyl)-7-(2-fluoro-6-methylphenyl)-4-(4-prop-2-enoylpiperazin-1-yl)-3,4-dihydropyrido[2,3-d]pyrimidin-2-one

C25H27ClFN5O2 — CID 135165609

IUPAC6-chloro-1-(cyclopropylmethyl)-7-(2-fluoro-6-methylphenyl)-4-(4-prop-2-enoylpiperazin-1-yl)-3,4-dihydropyrido[2,3-d]pyrimidin-2-one
SMILESC=CC(=O)N1CCN(C2NC(=O)N(CC3CC3)c3nc(-c4c(C)cccc4F)c(Cl)cc32)CC1
InChIInChI=1S/C25H27ClFN5O2/c1-3-20(33)30-9-11-31(12-10-30)23-17-13-18(26)22(21-15(2)5-4-6-19(21)27)28-24(17)32(25(34)29-23)14-16-7-8-16/h3-6,13,16,23H,1,7-12,14H2,2H3,(H,29,34)
InChIKeyUKHXKPZZXFOKQZ-UHFFFAOYSA-N
MW483.98 g/mol
LogP4.12
Rot. Bonds5

About 6-chloro-1-(cyclopropylmethyl)-7-(2-fluoro-6-methylphenyl)-4-(4-prop-2-enoylpiperazin-1-yl)-3,4-dihydropyrido[2,3-d]pyrimidin-2-one

6-chloro-1-(cyclopropylmethyl)-7-(2-fluoro-6-methylphenyl)-4-(4-prop-2-enoylpiperazin-1-yl)-3,4-dihydropyrido[2,3-d]pyrimidin-2-one (PubChem CID 135165609) has the molecular formula C25H27ClFN5O2 and a molecular weight of 483.98 g/mol. Its IUPAC name is 6-chloro-1-(cyclopropylmethyl)-7-(2-fluoro-6-methylphenyl)-4-(4-prop-2-enoylpiperazin-1-yl)-3,4-dihydropyrido[2,3-d]pyrimidin-2-one.

Molecular Properties

Compound Name6-chloro-1-(cyclopropylmethyl)-7-(2-fluoro-6-methylphenyl)-4-(4-prop-2-enoylpiperazin-1-yl)-3,4-dihydropyrido[2,3-d]pyrimidin-2-one
PubChem CID135165609
Molecular FormulaC25H27ClFN5O2
Molecular Weight483.98 g/mol
Exact Mass483.18
IUPAC Name6-chloro-1-(cyclopropylmethyl)-7-(2-fluoro-6-methylphenyl)-4-(4-prop-2-enoylpiperazin-1-yl)-3,4-dihydropyrido[2,3-d]pyrimidin-2-one
SMILESC=CC(=O)N1CCN(C2NC(=O)N(CC3CC3)c3nc(-c4c(C)cccc4F)c(Cl)cc32)CC1
InChIInChI=1S/C25H27ClFN5O2/c1-3-20(33)30-9-11-31(12-10-30)23-17-13-18(26)22(21-15(2)5-4-6-19(21)27)28-24(17)32(25(34)29-23)14-16-7-8-16/h3-6,13,16,23H,1,7-12,14H2,2H3,(H,29,34)
InChIKeyUKHXKPZZXFOKQZ-UHFFFAOYSA-N
XLogP4.12
TPSA68.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.98
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

6-chloro-1-(2,6-dimethylphenyl)-7-(2-fluoro-6-hydroxyphenyl)-4-(4-prop-2-enoylpiperazin-1-yl)pyrido[2,3-d]pyrimidin-2-one
CID 146235923
6-chloro-7-(2-fluoro-6-hydroxyphenyl)-1-(2-methylphenyl)-4-(2-methyl-4-prop-2-enoylpiperazin-1-yl)pyrido[2,3-d]pyrimidin-2-one
CID 170281586
1-[4-[7-(2-amino-6-fluorophenyl)-6-chloro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[2,3-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one
CID 164811492
6-chloro-1-(2-ethyl-6-methylphenyl)-7-(2-fluorophenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one
CID 146235804
6-chloro-1-(2,6-diethylphenyl)-7-(2-fluorophenyl)-4-(1-prop-2-enoylpiperidin-4-yl)pyrido[2,3-d]pyrimidin-2-one
CID 146235154
19-chloro-16-fluoro-22-[(2R)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-3-propan-2-yl-8-thia-1,11,23,26-tetrazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosa-2,4,6,12(17),13,15,18,20,22,25-decaen-24-one
CID 164772993
1-[4-[6-chloro-2-ethyl-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
CID 167290413
1-[4-[6-chloro-2-[(1-cyclopropylpiperidin-4-yl)methylamino]-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
CID 137095018
(7R)-16-chloro-12-cyclopropyl-15-(2-fluoro-6-hydroxyphenyl)-9-methyl-5-prop-2-enoyl-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione
CID 167409965
1-[4-[7-chloro-4-(2-ethylphenyl)-6-(2-fluoro-6-hydroxyphenyl)phthalazin-1-yl]piperazin-1-yl]prop-2-en-1-one
CID 137297879
6-[6-chloro-7-(2-fluoro-6-hydroxyphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-2-oxopyrido[2,3-d]pyrimidin-1-yl]-5-ethylpyridine-3-carbonitrile
CID 146254415
1-[4-[6-chloro-7-(2-fluoro-6-hydroxyphenyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[2,3-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-7-(2-fluoro-6-methoxyphenyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[2,3-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one
CID 165103439

Frequently Asked Questions

What is the IUPAC name of 6-chloro-1-(cyclopropylmethyl)-7-(2-fluoro-6-methylphenyl)-4-(4-prop-2-enoylpiperazin-1-yl)-3,4-dihydropyrido[2,3-d]pyrimidin-2-one?
The IUPAC name of 6-chloro-1-(cyclopropylmethyl)-7-(2-fluoro-6-methylphenyl)-4-(4-prop-2-enoylpiperazin-1-yl)-3,4-dihydropyrido[2,3-d]pyrimidin-2-one (CID 135165609) is 6-chloro-1-(cyclopropylmethyl)-7-(2-fluoro-6-methylphenyl)-4-(4-prop-2-enoylpiperazin-1-yl)-3,4-dihydropyrido[2,3-d]pyrimidin-2-one.
What is the SMILES notation for 6-chloro-1-(cyclopropylmethyl)-7-(2-fluoro-6-methylphenyl)-4-(4-prop-2-enoylpiperazin-1-yl)-3,4-dihydropyrido[2,3-d]pyrimidin-2-one?
The canonical SMILES for 6-chloro-1-(cyclopropylmethyl)-7-(2-fluoro-6-methylphenyl)-4-(4-prop-2-enoylpiperazin-1-yl)-3,4-dihydropyrido[2,3-d]pyrimidin-2-one is C=CC(=O)N1CCN(C2NC(=O)N(CC3CC3)c3nc(-c4c(C)cccc4F)c(Cl)cc32)CC1.
What is the InChIKey of 6-chloro-1-(cyclopropylmethyl)-7-(2-fluoro-6-methylphenyl)-4-(4-prop-2-enoylpiperazin-1-yl)-3,4-dihydropyrido[2,3-d]pyrimidin-2-one?
The InChIKey is UKHXKPZZXFOKQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27ClFN5O2/c1-3-20(33)30-9-11-31(12-10-30)23-17-13-18(26)22(21-15(2)5-4-6-19(21)27)28-24(17)32(25(34)29-23)14-16-7-8-16/h3-6,13,16,23H,1,7-12,14H2,2H3,(H,29,34).
What are the key properties of 6-chloro-1-(cyclopropylmethyl)-7-(2-fluoro-6-methylphenyl)-4-(4-prop-2-enoylpiperazin-1-yl)-3,4-dihydropyrido[2,3-d]pyrimidin-2-one?
6-chloro-1-(cyclopropylmethyl)-7-(2-fluoro-6-methylphenyl)-4-(4-prop-2-enoylpiperazin-1-yl)-3,4-dihydropyrido[2,3-d]pyrimidin-2-one has a molecular weight of 483.98 g/mol, XLogP of 4.12, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-1-(cyclopropylmethyl)-7-(2-fluoro-6-methylphenyl)-4-(4-prop-2-enoylpiperazin-1-yl)-3,4-dihydropyrido[2,3-d]pyrimidin-2-one is sourced from PubChem (CID 135165609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).