2-(3-chloro-4-piperazin-1-ylanilino)-6-(2-cyclopropyl-4-methylpyrimidin-5-yl)-8-(1,3-thiazol-2-yl)pyrido[2,3-d]pyrimidin-7-one

C28H26ClN9OS — CID 71249734

About 2-(3-chloro-4-piperazin-1-ylanilino)-6-(2-cyclopropyl-4-methylpyrimidin-5-yl)-8-(1,3-thiazol-2-yl)pyrido[2,3-d]pyrimidin-7-one

2-(3-chloro-4-piperazin-1-ylanilino)-6-(2-cyclopropyl-4-methylpyrimidin-5-yl)-8-(1,3-thiazol-2-yl)pyrido[2,3-d]pyrimidin-7-one (PubChem CID 71249734) has the molecular formula C28H26ClN9OS and a molecular weight of 572.10 g/mol. Its IUPAC name is 2-(3-chloro-4-piperazin-1-ylanilino)-6-(2-cyclopropyl-4-methylpyrimidin-5-yl)-8-(1,3-thiazol-2-yl)pyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

• Compound Name: 2-(3-chloro-4-piperazin-1-ylanilino)-6-(2-cyclopropyl-4-methylpyrimidin-5-yl)-8-(1,3-thiazol-2-yl)pyrido[2,3-d]pyrimidin-7-one
• PubChem CID: 71249734
• Molecular Formula: C28H26ClN9OS
• Molecular Weight: 572.10 g/mol
• Exact Mass: 571.17
• IUPAC Name: 2-(3-chloro-4-piperazin-1-ylanilino)-6-(2-cyclopropyl-4-methylpyrimidin-5-yl)-8-(1,3-thiazol-2-yl)pyrido[2,3-d]pyrimidin-7-one
• SMILES: Cc1nc(C2CC2)ncc1-c1cc2cnc(Nc3ccc(N4CCNCC4)c(Cl)c3)nc2n(-c2nccs2)c1=O
• InChI: InChI=1S/C28H26ClN9OS/c1-16-21(15-32-24(34-16)17-2-3-17)20-12-18-14-33-27(36-25(18)38(26(20)39)28-31-8-11-40-28)35-19-4-5-23(22(29)13-19)37-9-6-30-7-10-37/h4-5,8,11-15,17,30H,2-3,6-7,9-10H2,1H3,(H,33,35,36)
• InChIKey: LSVOJOKEUCCSGZ-UHFFFAOYSA-N
• XLogP: 4.69
• TPSA: 113.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.10
LogP ≤ 5	4.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-4-piperazin-1-ylanilino)-6-(2-cyclopropyl-4-methylpyrimidin-5-yl)-8-(1,3-thiazol-2-yl)pyrido[2,3-d]pyrimidin-7-one?

The IUPAC name of 2-(3-chloro-4-piperazin-1-ylanilino)-6-(2-cyclopropyl-4-methylpyrimidin-5-yl)-8-(1,3-thiazol-2-yl)pyrido[2,3-d]pyrimidin-7-one (CID 71249734) is 2-(3-chloro-4-piperazin-1-ylanilino)-6-(2-cyclopropyl-4-methylpyrimidin-5-yl)-8-(1,3-thiazol-2-yl)pyrido[2,3-d]pyrimidin-7-one.

What is the SMILES notation for 2-(3-chloro-4-piperazin-1-ylanilino)-6-(2-cyclopropyl-4-methylpyrimidin-5-yl)-8-(1,3-thiazol-2-yl)pyrido[2,3-d]pyrimidin-7-one?

The canonical SMILES for 2-(3-chloro-4-piperazin-1-ylanilino)-6-(2-cyclopropyl-4-methylpyrimidin-5-yl)-8-(1,3-thiazol-2-yl)pyrido[2,3-d]pyrimidin-7-one is Cc1nc(C2CC2)ncc1-c1cc2cnc(Nc3ccc(N4CCNCC4)c(Cl)c3)nc2n(-c2nccs2)c1=O.

What is the InChIKey of 2-(3-chloro-4-piperazin-1-ylanilino)-6-(2-cyclopropyl-4-methylpyrimidin-5-yl)-8-(1,3-thiazol-2-yl)pyrido[2,3-d]pyrimidin-7-one?

The InChIKey is LSVOJOKEUCCSGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26ClN9OS/c1-16-21(15-32-24(34-16)17-2-3-17)20-12-18-14-33-27(36-25(18)38(26(20)39)28-31-8-11-40-28)35-19-4-5-23(22(29)13-19)37-9-6-30-7-10-37/h4-5,8,11-15,17,30H,2-3,6-7,9-10H2,1H3,(H,33,35,36).

What are the key properties of 2-(3-chloro-4-piperazin-1-ylanilino)-6-(2-cyclopropyl-4-methylpyrimidin-5-yl)-8-(1,3-thiazol-2-yl)pyrido[2,3-d]pyrimidin-7-one?

2-(3-chloro-4-piperazin-1-ylanilino)-6-(2-cyclopropyl-4-methylpyrimidin-5-yl)-8-(1,3-thiazol-2-yl)pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 572.10 g/mol, XLogP of 4.69, 6 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3-chloro-4-piperazin-1-ylanilino)-6-(2-cyclopropyl-4-methylpyrimidin-5-yl)-8-(1,3-thiazol-2-yl)pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 71249734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).