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

C29H31ClN6O2S — CID 153292518

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-thiophen-3-ylpyrido[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-thiophen-3-ylpyrido[2,3-d]pyrimidin-2-one (PubChem CID 153292518) has the molecular formula C29H31ClN6O2S and a molecular weight of 563.13 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-thiophen-3-ylpyrido[2,3-d]pyrimidin-2-one.

Molecular Properties

• Compound Name: 6-chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-7-thiophen-3-ylpyrido[2,3-d]pyrimidin-2-one
• PubChem CID: 153292518
• Molecular Formula: C29H31ClN6O2S
• Molecular Weight: 563.13 g/mol
• Exact Mass: 562.19
• IUPAC Name: 6-chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-7-thiophen-3-ylpyrido[2,3-d]pyrimidin-2-one
• SMILES: C=CC(=O)N1C[C@H](C)N(c2nc(=O)n(-c3c(C)ccnc3C(C)C)c3nc(-c4ccsc4)c(Cl)cc23)C[C@H]1C
• InChI: InChI=1S/C29H31ClN6O2S/c1-7-23(37)34-13-19(6)35(14-18(34)5)27-21-12-22(30)25(20-9-11-39-15-20)32-28(21)36(29(38)33-27)26-17(4)8-10-31-24(26)16(2)3/h7-12,15-16,18-19H,1,13-14H2,2-6H3/t18-,19+/m1/s1
• InChIKey: ONMVVVYTFWIKAU-MOPGFXCFSA-N
• XLogP: 5.60
• TPSA: 84.22 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	563.13
LogP ≤ 5	5.60
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 6-chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-7-thiophen-3-ylpyrido[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-thiophen-3-ylpyrido[2,3-d]pyrimidin-2-one (CID 153292518) 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-thiophen-3-ylpyrido[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-thiophen-3-ylpyrido[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-thiophen-3-ylpyrido[2,3-d]pyrimidin-2-one is C=CC(=O)N1C[C@H](C)N(c2nc(=O)n(-c3c(C)ccnc3C(C)C)c3nc(-c4ccsc4)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-thiophen-3-ylpyrido[2,3-d]pyrimidin-2-one?

The InChIKey is ONMVVVYTFWIKAU-MOPGFXCFSA-N. The full InChI is InChI=1S/C29H31ClN6O2S/c1-7-23(37)34-13-19(6)35(14-18(34)5)27-21-12-22(30)25(20-9-11-39-15-20)32-28(21)36(29(38)33-27)26-17(4)8-10-31-24(26)16(2)3/h7-12,15-16,18-19H,1,13-14H2,2-6H3/t18-,19+/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-thiophen-3-ylpyrido[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-thiophen-3-ylpyrido[2,3-d]pyrimidin-2-one has a molecular weight of 563.13 g/mol, XLogP of 5.60, 5 rotatable bonds, 0 hydrogen bond donors, and 8 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-thiophen-3-ylpyrido[2,3-d]pyrimidin-2-one is sourced from PubChem (CID 153292518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).