6-chloro-2-[2-methyl-4-(4-propan-2-ylpiperidin-1-yl)sulfinylanilino]-8-spiro[2.4]heptan-7-ylpyrido[2,3-d]pyrimidin-7-one

C29H36ClN5O2S — CID 170953352

About 6-chloro-2-[2-methyl-4-(4-propan-2-ylpiperidin-1-yl)sulfinylanilino]-8-spiro[2.4]heptan-7-ylpyrido[2,3-d]pyrimidin-7-one

6-chloro-2-[2-methyl-4-(4-propan-2-ylpiperidin-1-yl)sulfinylanilino]-8-spiro[2.4]heptan-7-ylpyrido[2,3-d]pyrimidin-7-one (PubChem CID 170953352) has the molecular formula C29H36ClN5O2S and a molecular weight of 554.16 g/mol. Its IUPAC name is 6-chloro-2-[2-methyl-4-(4-propan-2-ylpiperidin-1-yl)sulfinylanilino]-8-spiro[2.4]heptan-7-ylpyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

• Compound Name: 6-chloro-2-[2-methyl-4-(4-propan-2-ylpiperidin-1-yl)sulfinylanilino]-8-spiro[2.4]heptan-7-ylpyrido[2,3-d]pyrimidin-7-one
• PubChem CID: 170953352
• Molecular Formula: C29H36ClN5O2S
• Molecular Weight: 554.16 g/mol
• Exact Mass: 553.23
• IUPAC Name: 6-chloro-2-[2-methyl-4-(4-propan-2-ylpiperidin-1-yl)sulfinylanilino]-8-spiro[2.4]heptan-7-ylpyrido[2,3-d]pyrimidin-7-one
• SMILES: Cc1cc(S(=O)N2CCC(C(C)C)CC2)ccc1Nc1ncc2cc(Cl)c(=O)n(C3CCCC34CC4)c2n1
• InChI: InChI=1S/C29H36ClN5O2S/c1-18(2)20-8-13-34(14-9-20)38(37)22-6-7-24(19(3)15-22)32-28-31-17-21-16-23(30)27(36)35(26(21)33-28)25-5-4-10-29(25)11-12-29/h6-7,15-18,20,25H,4-5,8-14H2,1-3H3,(H,31,32,33)
• InChIKey: JWGUTIUDUSOWTI-UHFFFAOYSA-N
• XLogP: 6.39
• TPSA: 80.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.16
LogP ≤ 5	6.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-[2-methyl-4-(4-propan-2-ylpiperidin-1-yl)sulfinylanilino]-8-spiro[2.4]heptan-7-ylpyrido[2,3-d]pyrimidin-7-one?

The IUPAC name of 6-chloro-2-[2-methyl-4-(4-propan-2-ylpiperidin-1-yl)sulfinylanilino]-8-spiro[2.4]heptan-7-ylpyrido[2,3-d]pyrimidin-7-one (CID 170953352) is 6-chloro-2-[2-methyl-4-(4-propan-2-ylpiperidin-1-yl)sulfinylanilino]-8-spiro[2.4]heptan-7-ylpyrido[2,3-d]pyrimidin-7-one.

What is the SMILES notation for 6-chloro-2-[2-methyl-4-(4-propan-2-ylpiperidin-1-yl)sulfinylanilino]-8-spiro[2.4]heptan-7-ylpyrido[2,3-d]pyrimidin-7-one?

The canonical SMILES for 6-chloro-2-[2-methyl-4-(4-propan-2-ylpiperidin-1-yl)sulfinylanilino]-8-spiro[2.4]heptan-7-ylpyrido[2,3-d]pyrimidin-7-one is Cc1cc(S(=O)N2CCC(C(C)C)CC2)ccc1Nc1ncc2cc(Cl)c(=O)n(C3CCCC34CC4)c2n1.

What is the InChIKey of 6-chloro-2-[2-methyl-4-(4-propan-2-ylpiperidin-1-yl)sulfinylanilino]-8-spiro[2.4]heptan-7-ylpyrido[2,3-d]pyrimidin-7-one?

The InChIKey is JWGUTIUDUSOWTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36ClN5O2S/c1-18(2)20-8-13-34(14-9-20)38(37)22-6-7-24(19(3)15-22)32-28-31-17-21-16-23(30)27(36)35(26(21)33-28)25-5-4-10-29(25)11-12-29/h6-7,15-18,20,25H,4-5,8-14H2,1-3H3,(H,31,32,33).

What are the key properties of 6-chloro-2-[2-methyl-4-(4-propan-2-ylpiperidin-1-yl)sulfinylanilino]-8-spiro[2.4]heptan-7-ylpyrido[2,3-d]pyrimidin-7-one?

6-chloro-2-[2-methyl-4-(4-propan-2-ylpiperidin-1-yl)sulfinylanilino]-8-spiro[2.4]heptan-7-ylpyrido[2,3-d]pyrimidin-7-one has a molecular weight of 554.16 g/mol, XLogP of 6.39, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-chloro-2-[2-methyl-4-(4-propan-2-ylpiperidin-1-yl)sulfinylanilino]-8-spiro[2.4]heptan-7-ylpyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 170953352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).