6-chloro-1-[4-[(dimethylamino)methyl]-6-propan-2-ylpyrimidin-5-yl]-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-(2-fluorophenyl)pyrido[2,3-d]pyrimidin-2-one

C32H36ClFN8O2 — CID 153292607

IUPAC6-chloro-1-[4-[(dimethylamino)methyl]-6-propan-2-ylpyrimidin-5-yl]-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-(2-fluorophenyl)pyrido[2,3-d]pyrimidin-2-one
SMILESC=CC(=O)N1C[C@H](C)N(c2nc(=O)n(-c3c(CN(C)C)ncnc3C(C)C)c3nc(-c4ccccc4F)c(Cl)cc23)C[C@H]1C
InChIInChI=1S/C32H36ClFN8O2/c1-8-26(43)40-14-20(5)41(15-19(40)4)30-22-13-23(33)28(21-11-9-10-12-24(21)34)37-31(22)42(32(44)38-30)29-25(16-39(6)7)35-17-36-27(29)18(2)3/h8-13,17-20H,1,14-16H2,2-7H3/t19-,20+/m1/s1
InChIKeyZLTSZDXTFDFBCA-UXHICEINSA-N
MW619.15 g/mol
LogP4.83
Rot. Bonds7

About 6-chloro-1-[4-[(dimethylamino)methyl]-6-propan-2-ylpyrimidin-5-yl]-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-(2-fluorophenyl)pyrido[2,3-d]pyrimidin-2-one

6-chloro-1-[4-[(dimethylamino)methyl]-6-propan-2-ylpyrimidin-5-yl]-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-(2-fluorophenyl)pyrido[2,3-d]pyrimidin-2-one (PubChem CID 153292607) has the molecular formula C32H36ClFN8O2 and a molecular weight of 619.15 g/mol. Its IUPAC name is 6-chloro-1-[4-[(dimethylamino)methyl]-6-propan-2-ylpyrimidin-5-yl]-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-(2-fluorophenyl)pyrido[2,3-d]pyrimidin-2-one.

Molecular Properties

Compound Name6-chloro-1-[4-[(dimethylamino)methyl]-6-propan-2-ylpyrimidin-5-yl]-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-(2-fluorophenyl)pyrido[2,3-d]pyrimidin-2-one
PubChem CID153292607
Molecular FormulaC32H36ClFN8O2
Molecular Weight619.15 g/mol
Exact Mass618.26
IUPAC Name6-chloro-1-[4-[(dimethylamino)methyl]-6-propan-2-ylpyrimidin-5-yl]-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-(2-fluorophenyl)pyrido[2,3-d]pyrimidin-2-one
SMILESC=CC(=O)N1C[C@H](C)N(c2nc(=O)n(-c3c(CN(C)C)ncnc3C(C)C)c3nc(-c4ccccc4F)c(Cl)cc23)C[C@H]1C
InChIInChI=1S/C32H36ClFN8O2/c1-8-26(43)40-14-20(5)41(15-19(40)4)30-22-13-23(33)28(21-11-9-10-12-24(21)34)37-31(22)42(32(44)38-30)29-25(16-39(6)7)35-17-36-27(29)18(2)3/h8-13,17-20H,1,14-16H2,2-7H3/t19-,20+/m1/s1
InChIKeyZLTSZDXTFDFBCA-UXHICEINSA-N
XLogP4.83
TPSA100.35 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500619.15
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 6-chloro-1-[4-[(dimethylamino)methyl]-6-propan-2-ylpyrimidin-5-yl]-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-(2-fluorophenyl)pyrido[2,3-d]pyrimidin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-1-[4-[(dimethylamino)methyl]-6-propan-2-ylpyrimidin-5-yl]-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-(2-fluorophenyl)pyrido[2,3-d]pyrimidin-2-one?
The IUPAC name of 6-chloro-1-[4-[(dimethylamino)methyl]-6-propan-2-ylpyrimidin-5-yl]-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-(2-fluorophenyl)pyrido[2,3-d]pyrimidin-2-one (CID 153292607) is 6-chloro-1-[4-[(dimethylamino)methyl]-6-propan-2-ylpyrimidin-5-yl]-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-(2-fluorophenyl)pyrido[2,3-d]pyrimidin-2-one.
What is the SMILES notation for 6-chloro-1-[4-[(dimethylamino)methyl]-6-propan-2-ylpyrimidin-5-yl]-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-(2-fluorophenyl)pyrido[2,3-d]pyrimidin-2-one?
The canonical SMILES for 6-chloro-1-[4-[(dimethylamino)methyl]-6-propan-2-ylpyrimidin-5-yl]-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-(2-fluorophenyl)pyrido[2,3-d]pyrimidin-2-one is C=CC(=O)N1C[C@H](C)N(c2nc(=O)n(-c3c(CN(C)C)ncnc3C(C)C)c3nc(-c4ccccc4F)c(Cl)cc23)C[C@H]1C.
What is the InChIKey of 6-chloro-1-[4-[(dimethylamino)methyl]-6-propan-2-ylpyrimidin-5-yl]-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-(2-fluorophenyl)pyrido[2,3-d]pyrimidin-2-one?
The InChIKey is ZLTSZDXTFDFBCA-UXHICEINSA-N. The full InChI is InChI=1S/C32H36ClFN8O2/c1-8-26(43)40-14-20(5)41(15-19(40)4)30-22-13-23(33)28(21-11-9-10-12-24(21)34)37-31(22)42(32(44)38-30)29-25(16-39(6)7)35-17-36-27(29)18(2)3/h8-13,17-20H,1,14-16H2,2-7H3/t19-,20+/m1/s1.
What are the key properties of 6-chloro-1-[4-[(dimethylamino)methyl]-6-propan-2-ylpyrimidin-5-yl]-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-(2-fluorophenyl)pyrido[2,3-d]pyrimidin-2-one?
6-chloro-1-[4-[(dimethylamino)methyl]-6-propan-2-ylpyrimidin-5-yl]-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-(2-fluorophenyl)pyrido[2,3-d]pyrimidin-2-one has a molecular weight of 619.15 g/mol, XLogP of 4.83, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-1-[4-[(dimethylamino)methyl]-6-propan-2-ylpyrimidin-5-yl]-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-(2-fluorophenyl)pyrido[2,3-d]pyrimidin-2-one is sourced from PubChem (CID 153292607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).