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

C34H38ClN7O3 — CID 149191092

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

2-[6-chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-7-yl]-N,N-dimethylbenzamide (PubChem CID 149191092) has the molecular formula C34H38ClN7O3 and a molecular weight of 628.18 g/mol. Its IUPAC name is 2-[6-chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-7-yl]-N,N-dimethylbenzamide.

Molecular Properties

• Compound Name: 2-[6-chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-7-yl]-N,N-dimethylbenzamide
• PubChem CID: 149191092
• Molecular Formula: C34H38ClN7O3
• Molecular Weight: 628.18 g/mol
• Exact Mass: 627.27
• IUPAC Name: 2-[6-chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-7-yl]-N,N-dimethylbenzamide
• SMILES: C=CC(=O)N1C[C@H](C)N(c2nc(=O)n(-c3c(C)ccnc3C(C)C)c3nc(-c4ccccc4C(=O)N(C)C)c(Cl)cc23)C[C@H]1C
• InChI: InChI=1S/C34H38ClN7O3/c1-9-27(43)40-17-22(6)41(18-21(40)5)31-25-16-26(35)29(23-12-10-11-13-24(23)33(44)39(7)8)37-32(25)42(34(45)38-31)30-20(4)14-15-36-28(30)19(2)3/h9-16,19,21-22H,1,17-18H2,2-8H3/t21-,22+/m1/s1
• InChIKey: XCVOMQLRFMUMHP-YADHBBJMSA-N
• XLogP: 5.24
• TPSA: 104.53 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	628.18
LogP ≤ 5	5.24
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[6-chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-7-yl]-N,N-dimethylbenzamide?

The IUPAC name of 2-[6-chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-7-yl]-N,N-dimethylbenzamide (CID 149191092) is 2-[6-chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-7-yl]-N,N-dimethylbenzamide.

What is the SMILES notation for 2-[6-chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-7-yl]-N,N-dimethylbenzamide?

The canonical SMILES for 2-[6-chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-7-yl]-N,N-dimethylbenzamide is C=CC(=O)N1C[C@H](C)N(c2nc(=O)n(-c3c(C)ccnc3C(C)C)c3nc(-c4ccccc4C(=O)N(C)C)c(Cl)cc23)C[C@H]1C.

What is the InChIKey of 2-[6-chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-7-yl]-N,N-dimethylbenzamide?

The InChIKey is XCVOMQLRFMUMHP-YADHBBJMSA-N. The full InChI is InChI=1S/C34H38ClN7O3/c1-9-27(43)40-17-22(6)41(18-21(40)5)31-25-16-26(35)29(23-12-10-11-13-24(23)33(44)39(7)8)37-32(25)42(34(45)38-31)30-20(4)14-15-36-28(30)19(2)3/h9-16,19,21-22H,1,17-18H2,2-8H3/t21-,22+/m1/s1.

What are the key properties of 2-[6-chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-7-yl]-N,N-dimethylbenzamide?

2-[6-chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-7-yl]-N,N-dimethylbenzamide has a molecular weight of 628.18 g/mol, XLogP of 5.24, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-7-yl]-N,N-dimethylbenzamide is sourced from PubChem (CID 149191092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).