1-[(3S)-3-[2-[4-[4-(dimethylamino)piperidin-1-yl]anilino]-8-phenylsulfanylpurin-9-yl]pyrrolidin-1-yl]prop-2-en-1-one

C31H36N8OS — CID 162356158

About 1-[(3S)-3-[2-[4-[4-(dimethylamino)piperidin-1-yl]anilino]-8-phenylsulfanylpurin-9-yl]pyrrolidin-1-yl]prop-2-en-1-one

1-[(3S)-3-[2-[4-[4-(dimethylamino)piperidin-1-yl]anilino]-8-phenylsulfanylpurin-9-yl]pyrrolidin-1-yl]prop-2-en-1-one (PubChem CID 162356158) has the molecular formula C31H36N8OS and a molecular weight of 568.75 g/mol. Its IUPAC name is 1-[(3S)-3-[2-[4-[4-(dimethylamino)piperidin-1-yl]anilino]-8-phenylsulfanylpurin-9-yl]pyrrolidin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[(3S)-3-[2-[4-[4-(dimethylamino)piperidin-1-yl]anilino]-8-phenylsulfanylpurin-9-yl]pyrrolidin-1-yl]prop-2-en-1-one
• PubChem CID: 162356158
• Molecular Formula: C31H36N8OS
• Molecular Weight: 568.75 g/mol
• Exact Mass: 568.27
• IUPAC Name: 1-[(3S)-3-[2-[4-[4-(dimethylamino)piperidin-1-yl]anilino]-8-phenylsulfanylpurin-9-yl]pyrrolidin-1-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CC[C@H](n2c(Sc3ccccc3)nc3cnc(Nc4ccc(N5CCC(N(C)C)CC5)cc4)nc32)C1
• InChI: InChI=1S/C31H36N8OS/c1-4-28(40)38-19-16-25(21-38)39-29-27(34-31(39)41-26-8-6-5-7-9-26)20-32-30(35-29)33-22-10-12-24(13-11-22)37-17-14-23(15-18-37)36(2)3/h4-13,20,23,25H,1,14-19,21H2,2-3H3,(H,32,33,35)/t25-/m0/s1
• InChIKey: UIWRWXGINUBIDG-VWLOTQADSA-N
• XLogP: 5.21
• TPSA: 82.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.75
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-[2-[4-[4-(dimethylamino)piperidin-1-yl]anilino]-8-phenylsulfanylpurin-9-yl]pyrrolidin-1-yl]prop-2-en-1-one?

The IUPAC name of 1-[(3S)-3-[2-[4-[4-(dimethylamino)piperidin-1-yl]anilino]-8-phenylsulfanylpurin-9-yl]pyrrolidin-1-yl]prop-2-en-1-one (CID 162356158) is 1-[(3S)-3-[2-[4-[4-(dimethylamino)piperidin-1-yl]anilino]-8-phenylsulfanylpurin-9-yl]pyrrolidin-1-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[(3S)-3-[2-[4-[4-(dimethylamino)piperidin-1-yl]anilino]-8-phenylsulfanylpurin-9-yl]pyrrolidin-1-yl]prop-2-en-1-one?

The canonical SMILES for 1-[(3S)-3-[2-[4-[4-(dimethylamino)piperidin-1-yl]anilino]-8-phenylsulfanylpurin-9-yl]pyrrolidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CC[C@H](n2c(Sc3ccccc3)nc3cnc(Nc4ccc(N5CCC(N(C)C)CC5)cc4)nc32)C1.

What is the InChIKey of 1-[(3S)-3-[2-[4-[4-(dimethylamino)piperidin-1-yl]anilino]-8-phenylsulfanylpurin-9-yl]pyrrolidin-1-yl]prop-2-en-1-one?

The InChIKey is UIWRWXGINUBIDG-VWLOTQADSA-N. The full InChI is InChI=1S/C31H36N8OS/c1-4-28(40)38-19-16-25(21-38)39-29-27(34-31(39)41-26-8-6-5-7-9-26)20-32-30(35-29)33-22-10-12-24(13-11-22)37-17-14-23(15-18-37)36(2)3/h4-13,20,23,25H,1,14-19,21H2,2-3H3,(H,32,33,35)/t25-/m0/s1.

What are the key properties of 1-[(3S)-3-[2-[4-[4-(dimethylamino)piperidin-1-yl]anilino]-8-phenylsulfanylpurin-9-yl]pyrrolidin-1-yl]prop-2-en-1-one?

1-[(3S)-3-[2-[4-[4-(dimethylamino)piperidin-1-yl]anilino]-8-phenylsulfanylpurin-9-yl]pyrrolidin-1-yl]prop-2-en-1-one has a molecular weight of 568.75 g/mol, XLogP of 5.21, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3S)-3-[2-[4-[4-(dimethylamino)piperidin-1-yl]anilino]-8-phenylsulfanylpurin-9-yl]pyrrolidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 162356158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).