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

C32H39N9O — CID 162356164

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

1-[(3S)-3-[8-anilino-2-[4-[4-(dimethylamino)piperidin-1-yl]anilino]purin-9-yl]piperidin-1-yl]prop-2-en-1-one (PubChem CID 162356164) has the molecular formula C32H39N9O and a molecular weight of 565.73 g/mol. Its IUPAC name is 1-[(3S)-3-[8-anilino-2-[4-[4-(dimethylamino)piperidin-1-yl]anilino]purin-9-yl]piperidin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[(3S)-3-[8-anilino-2-[4-[4-(dimethylamino)piperidin-1-yl]anilino]purin-9-yl]piperidin-1-yl]prop-2-en-1-one
• PubChem CID: 162356164
• Molecular Formula: C32H39N9O
• Molecular Weight: 565.73 g/mol
• Exact Mass: 565.33
• IUPAC Name: 1-[(3S)-3-[8-anilino-2-[4-[4-(dimethylamino)piperidin-1-yl]anilino]purin-9-yl]piperidin-1-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CCC[C@H](n2c(Nc3ccccc3)nc3cnc(Nc4ccc(N5CCC(N(C)C)CC5)cc4)nc32)C1
• InChI: InChI=1S/C32H39N9O/c1-4-29(42)40-18-8-11-27(22-40)41-30-28(36-32(41)35-23-9-6-5-7-10-23)21-33-31(37-30)34-24-12-14-26(15-13-24)39-19-16-25(17-20-39)38(2)3/h4-7,9-10,12-15,21,25,27H,1,8,11,16-20,22H2,2-3H3,(H,35,36)(H,33,34,37)/t27-/m0/s1
• InChIKey: FMFQLBRCIAAWMX-MHZLTWQESA-N
• XLogP: 5.19
• TPSA: 94.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	565.73
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	2
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-[8-anilino-2-[4-[4-(dimethylamino)piperidin-1-yl]anilino]purin-9-yl]piperidin-1-yl]prop-2-en-1-one?

The IUPAC name of 1-[(3S)-3-[8-anilino-2-[4-[4-(dimethylamino)piperidin-1-yl]anilino]purin-9-yl]piperidin-1-yl]prop-2-en-1-one (CID 162356164) is 1-[(3S)-3-[8-anilino-2-[4-[4-(dimethylamino)piperidin-1-yl]anilino]purin-9-yl]piperidin-1-yl]prop-2-en-1-one.

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

The canonical SMILES for 1-[(3S)-3-[8-anilino-2-[4-[4-(dimethylamino)piperidin-1-yl]anilino]purin-9-yl]piperidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCC[C@H](n2c(Nc3ccccc3)nc3cnc(Nc4ccc(N5CCC(N(C)C)CC5)cc4)nc32)C1.

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

The InChIKey is FMFQLBRCIAAWMX-MHZLTWQESA-N. The full InChI is InChI=1S/C32H39N9O/c1-4-29(42)40-18-8-11-27(22-40)41-30-28(36-32(41)35-23-9-6-5-7-10-23)21-33-31(37-30)34-24-12-14-26(15-13-24)39-19-16-25(17-20-39)38(2)3/h4-7,9-10,12-15,21,25,27H,1,8,11,16-20,22H2,2-3H3,(H,35,36)(H,33,34,37)/t27-/m0/s1.

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

1-[(3S)-3-[8-anilino-2-[4-[4-(dimethylamino)piperidin-1-yl]anilino]purin-9-yl]piperidin-1-yl]prop-2-en-1-one has a molecular weight of 565.73 g/mol, XLogP of 5.19, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3S)-3-[8-anilino-2-[4-[4-(dimethylamino)piperidin-1-yl]anilino]purin-9-yl]piperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 162356164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).