1-[(2R,5S)-4-[6-chloro-1-[2-cyclopropyl-4-[(dimethylamino)methyl]phenyl]-7-(2-fluorophenyl)-2H-pyrido[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one

C34H38ClFN6O — CID 161364258

IUPAC1-[(2R,5S)-4-[6-chloro-1-[2-cyclopropyl-4-[(dimethylamino)methyl]phenyl]-7-(2-fluorophenyl)-2H-pyrido[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1C[C@H](C)N(C2=NCN(c3ccc(CN(C)C)cc3C3CC3)c3nc(-c4ccccc4F)c(Cl)cc32)C[C@H]1C
InChIInChI=1S/C34H38ClFN6O/c1-6-31(43)40-17-22(3)41(18-21(40)2)33-27-16-28(35)32(25-9-7-8-10-29(25)36)38-34(27)42(20-37-33)30-14-11-23(19-39(4)5)15-26(30)24-12-13-24/h6-11,14-16,21-22,24H,1,12-13,17-20H2,2-5H3/t21-,22+/m1/s1
InChIKeyRAHQHHJVBIHBCA-YADHBBJMSA-N
MW601.17 g/mol
LogP6.44
Rot. Bonds6

About 1-[(2R,5S)-4-[6-chloro-1-[2-cyclopropyl-4-[(dimethylamino)methyl]phenyl]-7-(2-fluorophenyl)-2H-pyrido[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one

1-[(2R,5S)-4-[6-chloro-1-[2-cyclopropyl-4-[(dimethylamino)methyl]phenyl]-7-(2-fluorophenyl)-2H-pyrido[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one (PubChem CID 161364258) has the molecular formula C34H38ClFN6O and a molecular weight of 601.17 g/mol. Its IUPAC name is 1-[(2R,5S)-4-[6-chloro-1-[2-cyclopropyl-4-[(dimethylamino)methyl]phenyl]-7-(2-fluorophenyl)-2H-pyrido[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[(2R,5S)-4-[6-chloro-1-[2-cyclopropyl-4-[(dimethylamino)methyl]phenyl]-7-(2-fluorophenyl)-2H-pyrido[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one
PubChem CID161364258
Molecular FormulaC34H38ClFN6O
Molecular Weight601.17 g/mol
Exact Mass600.28
IUPAC Name1-[(2R,5S)-4-[6-chloro-1-[2-cyclopropyl-4-[(dimethylamino)methyl]phenyl]-7-(2-fluorophenyl)-2H-pyrido[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1C[C@H](C)N(C2=NCN(c3ccc(CN(C)C)cc3C3CC3)c3nc(-c4ccccc4F)c(Cl)cc32)C[C@H]1C
InChIInChI=1S/C34H38ClFN6O/c1-6-31(43)40-17-22(3)41(18-21(40)2)33-27-16-28(35)32(25-9-7-8-10-29(25)36)38-34(27)42(20-37-33)30-14-11-23(19-39(4)5)15-26(30)24-12-13-24/h6-11,14-16,21-22,24H,1,12-13,17-20H2,2-5H3/t21-,22+/m1/s1
InChIKeyRAHQHHJVBIHBCA-YADHBBJMSA-N
XLogP6.44
TPSA55.28 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.17
LogP ≤ 56.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-[(2R,5S)-4-[6-chloro-1-[2-cyclopropyl-4-[(dimethylamino)methyl]phenyl]-7-(2-fluorophenyl)-2H-pyrido[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one with MolForge

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Related Compounds

1-[4-[1-(2-tert-butylphenyl)-6-chloro-7-(2-fluorophenyl)-2H-pyrido[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one
CID 160815628
(2R,5S)-4-[6-chloro-1-[2-cyclopropyl-4-[(dimethylamino)methyl]phenyl]-7-(2-fluorophenyl)-2,2-dihydroxypyrido[2,3-c][1,2,6]thiadiazin-4-yl]-2,5-dimethylpiperazine-1-carboxylic acid
CID 146236253
6-chloro-1-[2-cyclopropyl-4-[(dimethylamino)methyl]phenyl]-7-(2-fluorophenyl)-2,3-dihydropyrido[2,3-d]pyrimidin-4-one
CID 159980209
1-[(2R,5S)-4-[6-chloro-7-(2-fluorophenyl)-1-(2-methylsulfonyl-6-propan-2-ylphenyl)-2H-pyrido[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one
CID 175753687
1-[(3S)-4-[6-chloro-1-[4-[(dimethylamino)methyl]-2-propylphenyl]-7-(2-fluorophenyl)-2,2-dihydroxypyrido[2,3-c][1,2,6]thiadiazin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one
CID 146236350
1-[4-[6-chloro-1-[2-(dimethylamino)-4-methyl-6-propan-2-ylpyrimidin-5-yl]-7-(2-fluorophenyl)-2-methylidenepyrido[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one
CID 161096201
1-[4-[1-(2-tert-butylphenyl)-6-chloro-7-(2-methylsulfonylphenyl)-2,2-dioxopyrido[2,3-c][1,2,6]thiadiazin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one;1-[4-[1-(2-tert-butylphenyl)-6-chloro-7-(2-methylsulfonylphenyl)-2H-pyrido[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-7-(2-fluorophenyl)-1-(4-methyl-1-propan-2-ylpyrazol-5-yl)-2,2-dioxopyrido[2,3-c][1,2,6]thiadiazin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one
CID 159159214
1-[(2R,5S)-4-[1-(6-amino-4-methyl-2-propan-2-yl-3-pyridinyl)-6-chloro-7-(2-fluorophenyl)-2,2-dioxopyrido[2,3-c][1,2,6]thiadiazin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one
CID 146236226
3'-chloro-5'-(2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-2'-(2-fluorophenyl)spiro[1,3-dihydroindene-2,8'-1,6-naphthyridine]-7'-one
CID 146323949
1-[(2R,5S)-4-[1-(4-amino-6-propan-2-ylpyrimidin-5-yl)-6-chloro-7-(2-fluorophenyl)-2,2-dihydroxypyrido[2,3-c][1,2,6]thiadiazin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one
CID 146236276
1-[(2R,5S)-4-[(2S)-1-(2-tert-butylcyclohexa-1,3-dien-1-yl)-6-chloro-7-(2-fluorophenyl)-2-methyl-2-oxopyrido[2,3-d][1,3,2]diazaphosphinin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one
CID 156542215
6-chloro-4-(2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-7-(2-fluorophenyl)-1-(2-propan-2-ylphenyl)pyrido[2,3-d]pyrimidin-2-one
CID 167103373

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,5S)-4-[6-chloro-1-[2-cyclopropyl-4-[(dimethylamino)methyl]phenyl]-7-(2-fluorophenyl)-2H-pyrido[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[(2R,5S)-4-[6-chloro-1-[2-cyclopropyl-4-[(dimethylamino)methyl]phenyl]-7-(2-fluorophenyl)-2H-pyrido[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one (CID 161364258) is 1-[(2R,5S)-4-[6-chloro-1-[2-cyclopropyl-4-[(dimethylamino)methyl]phenyl]-7-(2-fluorophenyl)-2H-pyrido[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[(2R,5S)-4-[6-chloro-1-[2-cyclopropyl-4-[(dimethylamino)methyl]phenyl]-7-(2-fluorophenyl)-2H-pyrido[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[(2R,5S)-4-[6-chloro-1-[2-cyclopropyl-4-[(dimethylamino)methyl]phenyl]-7-(2-fluorophenyl)-2H-pyrido[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one is C=CC(=O)N1C[C@H](C)N(C2=NCN(c3ccc(CN(C)C)cc3C3CC3)c3nc(-c4ccccc4F)c(Cl)cc32)C[C@H]1C.
What is the InChIKey of 1-[(2R,5S)-4-[6-chloro-1-[2-cyclopropyl-4-[(dimethylamino)methyl]phenyl]-7-(2-fluorophenyl)-2H-pyrido[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one?
The InChIKey is RAHQHHJVBIHBCA-YADHBBJMSA-N. The full InChI is InChI=1S/C34H38ClFN6O/c1-6-31(43)40-17-22(3)41(18-21(40)2)33-27-16-28(35)32(25-9-7-8-10-29(25)36)38-34(27)42(20-37-33)30-14-11-23(19-39(4)5)15-26(30)24-12-13-24/h6-11,14-16,21-22,24H,1,12-13,17-20H2,2-5H3/t21-,22+/m1/s1.
What are the key properties of 1-[(2R,5S)-4-[6-chloro-1-[2-cyclopropyl-4-[(dimethylamino)methyl]phenyl]-7-(2-fluorophenyl)-2H-pyrido[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one?
1-[(2R,5S)-4-[6-chloro-1-[2-cyclopropyl-4-[(dimethylamino)methyl]phenyl]-7-(2-fluorophenyl)-2H-pyrido[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one has a molecular weight of 601.17 g/mol, XLogP of 6.44, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,5S)-4-[6-chloro-1-[2-cyclopropyl-4-[(dimethylamino)methyl]phenyl]-7-(2-fluorophenyl)-2H-pyrido[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 161364258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).