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

C29H32ClN7O2S — CID 153292392

IUPAC6-chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-7-(4-methyl-1,3-thiazol-5-yl)pyrido[2,3-d]pyrimidin-2-one
SMILESC=CC(=O)N1C[C@H](C)N(c2nc(=O)n(-c3c(C)ccnc3C(C)C)c3nc(-c4scnc4C)c(Cl)cc23)C[C@H]1C
InChIInChI=1S/C29H32ClN7O2S/c1-8-22(38)35-12-18(6)36(13-17(35)5)27-20-11-21(30)24(26-19(7)32-14-40-26)33-28(20)37(29(39)34-27)25-16(4)9-10-31-23(25)15(2)3/h8-11,14-15,17-18H,1,12-13H2,2-7H3/t17-,18+/m1/s1
InChIKeyXGFAVLXKYMGUCQ-MSOLQXFVSA-N
MW578.14 g/mol
LogP5.30
Rot. Bonds5

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

6-chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-7-(4-methyl-1,3-thiazol-5-yl)pyrido[2,3-d]pyrimidin-2-one (PubChem CID 153292392) has the molecular formula C29H32ClN7O2S and a molecular weight of 578.14 g/mol. Its IUPAC name is 6-chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-7-(4-methyl-1,3-thiazol-5-yl)pyrido[2,3-d]pyrimidin-2-one.

Molecular Properties

Compound Name6-chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-7-(4-methyl-1,3-thiazol-5-yl)pyrido[2,3-d]pyrimidin-2-one
PubChem CID153292392
Molecular FormulaC29H32ClN7O2S
Molecular Weight578.14 g/mol
Exact Mass577.20
IUPAC Name6-chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-7-(4-methyl-1,3-thiazol-5-yl)pyrido[2,3-d]pyrimidin-2-one
SMILESC=CC(=O)N1C[C@H](C)N(c2nc(=O)n(-c3c(C)ccnc3C(C)C)c3nc(-c4scnc4C)c(Cl)cc23)C[C@H]1C
InChIInChI=1S/C29H32ClN7O2S/c1-8-22(38)35-12-18(6)36(13-17(35)5)27-20-11-21(30)24(26-19(7)32-14-40-26)33-28(20)37(29(39)34-27)25-16(4)9-10-31-23(25)15(2)3/h8-11,14-15,17-18H,1,12-13H2,2-7H3/t17-,18+/m1/s1
InChIKeyXGFAVLXKYMGUCQ-MSOLQXFVSA-N
XLogP5.30
TPSA97.11 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.14
LogP ≤ 55.30
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-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-7-(4-methyl-1,3-thiazol-5-yl)pyrido[2,3-d]pyrimidin-2-one?
The IUPAC name of 6-chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-7-(4-methyl-1,3-thiazol-5-yl)pyrido[2,3-d]pyrimidin-2-one (CID 153292392) is 6-chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-7-(4-methyl-1,3-thiazol-5-yl)pyrido[2,3-d]pyrimidin-2-one.
What is the SMILES notation for 6-chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-7-(4-methyl-1,3-thiazol-5-yl)pyrido[2,3-d]pyrimidin-2-one?
The canonical SMILES for 6-chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-7-(4-methyl-1,3-thiazol-5-yl)pyrido[2,3-d]pyrimidin-2-one is C=CC(=O)N1C[C@H](C)N(c2nc(=O)n(-c3c(C)ccnc3C(C)C)c3nc(-c4scnc4C)c(Cl)cc23)C[C@H]1C.
What is the InChIKey of 6-chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-7-(4-methyl-1,3-thiazol-5-yl)pyrido[2,3-d]pyrimidin-2-one?
The InChIKey is XGFAVLXKYMGUCQ-MSOLQXFVSA-N. The full InChI is InChI=1S/C29H32ClN7O2S/c1-8-22(38)35-12-18(6)36(13-17(35)5)27-20-11-21(30)24(26-19(7)32-14-40-26)33-28(20)37(29(39)34-27)25-16(4)9-10-31-23(25)15(2)3/h8-11,14-15,17-18H,1,12-13H2,2-7H3/t17-,18+/m1/s1.
What are the key properties of 6-chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-7-(4-methyl-1,3-thiazol-5-yl)pyrido[2,3-d]pyrimidin-2-one?
6-chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-7-(4-methyl-1,3-thiazol-5-yl)pyrido[2,3-d]pyrimidin-2-one has a molecular weight of 578.14 g/mol, XLogP of 5.30, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-7-(4-methyl-1,3-thiazol-5-yl)pyrido[2,3-d]pyrimidin-2-one is sourced from PubChem (CID 153292392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).