2-[2-[4-(4-sulfanylpiperazin-1-yl)anilino]pyrimidin-4-yl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one

C21H23N7OS — CID 146587112

About 2-[2-[4-(4-sulfanylpiperazin-1-yl)anilino]pyrimidin-4-yl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one

2-[2-[4-(4-sulfanylpiperazin-1-yl)anilino]pyrimidin-4-yl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one (PubChem CID 146587112) has the molecular formula C21H23N7OS and a molecular weight of 421.53 g/mol. Its IUPAC name is 2-[2-[4-(4-sulfanylpiperazin-1-yl)anilino]pyrimidin-4-yl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one.

Molecular Properties

• Compound Name: 2-[2-[4-(4-sulfanylpiperazin-1-yl)anilino]pyrimidin-4-yl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one
• PubChem CID: 146587112
• Molecular Formula: C21H23N7OS
• Molecular Weight: 421.53 g/mol
• Exact Mass: 421.17
• IUPAC Name: 2-[2-[4-(4-sulfanylpiperazin-1-yl)anilino]pyrimidin-4-yl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one
• SMILES: O=C1NCCc2[nH]c(-c3ccnc(Nc4ccc(N5CCN(S)CC5)cc4)n3)cc21
• InChI: InChI=1S/C21H23N7OS/c29-20-16-13-19(25-17(16)5-7-22-20)18-6-8-23-21(26-18)24-14-1-3-15(4-2-14)27-9-11-28(30)12-10-27/h1-4,6,8,13,25,30H,5,7,9-12H2,(H,22,29)(H,23,24,26)
• InChIKey: XBPIQLMSYUMBCR-UHFFFAOYSA-N
• XLogP: 2.47
• TPSA: 89.18 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	421.53
LogP ≤ 5	2.47
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-(4-sulfanylpiperazin-1-yl)anilino]pyrimidin-4-yl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one?

The IUPAC name of 2-[2-[4-(4-sulfanylpiperazin-1-yl)anilino]pyrimidin-4-yl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one (CID 146587112) is 2-[2-[4-(4-sulfanylpiperazin-1-yl)anilino]pyrimidin-4-yl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one.

What is the SMILES notation for 2-[2-[4-(4-sulfanylpiperazin-1-yl)anilino]pyrimidin-4-yl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one?

The canonical SMILES for 2-[2-[4-(4-sulfanylpiperazin-1-yl)anilino]pyrimidin-4-yl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one is O=C1NCCc2[nH]c(-c3ccnc(Nc4ccc(N5CCN(S)CC5)cc4)n3)cc21.

What is the InChIKey of 2-[2-[4-(4-sulfanylpiperazin-1-yl)anilino]pyrimidin-4-yl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one?

The InChIKey is XBPIQLMSYUMBCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N7OS/c29-20-16-13-19(25-17(16)5-7-22-20)18-6-8-23-21(26-18)24-14-1-3-15(4-2-14)27-9-11-28(30)12-10-27/h1-4,6,8,13,25,30H,5,7,9-12H2,(H,22,29)(H,23,24,26).

What are the key properties of 2-[2-[4-(4-sulfanylpiperazin-1-yl)anilino]pyrimidin-4-yl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one?

2-[2-[4-(4-sulfanylpiperazin-1-yl)anilino]pyrimidin-4-yl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one has a molecular weight of 421.53 g/mol, XLogP of 2.47, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[4-(4-sulfanylpiperazin-1-yl)anilino]pyrimidin-4-yl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one is sourced from PubChem (CID 146587112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).