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

C34H40ClFN8O2 — CID 150353855

IUPAC6-chloro-1-[2-(dimethylamino)-4,6-di(propan-2-yl)pyrimidin-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(C(C)C)nc(N(C)C)nc3C(C)C)c3nc(-c4ccccc4F)c(Cl)cc23)C[C@H]1C
InChIInChI=1S/C34H40ClFN8O2/c1-10-26(45)42-16-21(7)43(17-20(42)6)31-23-15-24(35)29(22-13-11-12-14-25(22)36)37-32(23)44(34(46)40-31)30-27(18(2)3)38-33(41(8)9)39-28(30)19(4)5/h10-15,18-21H,1,16-17H2,2-9H3/t20-,21+/m1/s1
InChIKeyGUHNWHCZSCTCOP-RTWAWAEBSA-N
MW647.20 g/mol
LogP5.95
Rot. Bonds7

About 6-chloro-1-[2-(dimethylamino)-4,6-di(propan-2-yl)pyrimidin-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-[2-(dimethylamino)-4,6-di(propan-2-yl)pyrimidin-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 150353855) has the molecular formula C34H40ClFN8O2 and a molecular weight of 647.20 g/mol. Its IUPAC name is 6-chloro-1-[2-(dimethylamino)-4,6-di(propan-2-yl)pyrimidin-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-[2-(dimethylamino)-4,6-di(propan-2-yl)pyrimidin-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 CID150353855
Molecular FormulaC34H40ClFN8O2
Molecular Weight647.20 g/mol
Exact Mass646.29
IUPAC Name6-chloro-1-[2-(dimethylamino)-4,6-di(propan-2-yl)pyrimidin-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(C(C)C)nc(N(C)C)nc3C(C)C)c3nc(-c4ccccc4F)c(Cl)cc23)C[C@H]1C
InChIInChI=1S/C34H40ClFN8O2/c1-10-26(45)42-16-21(7)43(17-20(42)6)31-23-15-24(35)29(22-13-11-12-14-25(22)36)37-32(23)44(34(46)40-31)30-27(18(2)3)38-33(41(8)9)39-28(30)19(4)5/h10-15,18-21H,1,16-17H2,2-9H3/t20-,21+/m1/s1
InChIKeyGUHNWHCZSCTCOP-RTWAWAEBSA-N
XLogP5.95
TPSA100.35 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500647.20
LogP ≤ 55.95
H-Bond Donors ≤ 50
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 6-chloro-1-[2-(dimethylamino)-4,6-di(propan-2-yl)pyrimidin-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-[2-(dimethylamino)-4,6-di(propan-2-yl)pyrimidin-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 150353855) is 6-chloro-1-[2-(dimethylamino)-4,6-di(propan-2-yl)pyrimidin-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-[2-(dimethylamino)-4,6-di(propan-2-yl)pyrimidin-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-[2-(dimethylamino)-4,6-di(propan-2-yl)pyrimidin-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(C(C)C)nc(N(C)C)nc3C(C)C)c3nc(-c4ccccc4F)c(Cl)cc23)C[C@H]1C.
What is the InChIKey of 6-chloro-1-[2-(dimethylamino)-4,6-di(propan-2-yl)pyrimidin-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 GUHNWHCZSCTCOP-RTWAWAEBSA-N. The full InChI is InChI=1S/C34H40ClFN8O2/c1-10-26(45)42-16-21(7)43(17-20(42)6)31-23-15-24(35)29(22-13-11-12-14-25(22)36)37-32(23)44(34(46)40-31)30-27(18(2)3)38-33(41(8)9)39-28(30)19(4)5/h10-15,18-21H,1,16-17H2,2-9H3/t20-,21+/m1/s1.
What are the key properties of 6-chloro-1-[2-(dimethylamino)-4,6-di(propan-2-yl)pyrimidin-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-[2-(dimethylamino)-4,6-di(propan-2-yl)pyrimidin-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 647.20 g/mol, XLogP of 5.95, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-1-[2-(dimethylamino)-4,6-di(propan-2-yl)pyrimidin-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 150353855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).