N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-[4-[(3S)-3-hydroxypiperidin-1-yl]benzoyl]pyrimidin-2-yl]methyl]-4-methoxyphenyl]prop-2-enamide;sulfane

C32H42N6O4S — CID 160860317

About N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-[4-[(3S)-3-hydroxypiperidin-1-yl]benzoyl]pyrimidin-2-yl]methyl]-4-methoxyphenyl]prop-2-enamide;sulfane

N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-[4-[(3S)-3-hydroxypiperidin-1-yl]benzoyl]pyrimidin-2-yl]methyl]-4-methoxyphenyl]prop-2-enamide;sulfane (PubChem CID 160860317) has the molecular formula C32H42N6O4S and a molecular weight of 606.79 g/mol. Its IUPAC name is N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-[4-[(3S)-3-hydroxypiperidin-1-yl]benzoyl]pyrimidin-2-yl]methyl]-4-methoxyphenyl]prop-2-enamide;sulfane.

Molecular Properties

• Compound Name: N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-[4-[(3S)-3-hydroxypiperidin-1-yl]benzoyl]pyrimidin-2-yl]methyl]-4-methoxyphenyl]prop-2-enamide;sulfane
• PubChem CID: 160860317
• Molecular Formula: C32H42N6O4S
• Molecular Weight: 606.79 g/mol
• Exact Mass: 606.30
• IUPAC Name: N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-[4-[(3S)-3-hydroxypiperidin-1-yl]benzoyl]pyrimidin-2-yl]methyl]-4-methoxyphenyl]prop-2-enamide;sulfane
• SMILES: C=CC(=O)Nc1cc(Cc2nccc(C(=O)c3ccc(N4CCC[C@H](O)C4)cc3)n2)c(OC)cc1N(C)CCN(C)C.S
• InChI: InChI=1S/C32H40N6O4.H2S/c1-6-31(40)35-27-18-23(29(42-5)20-28(27)37(4)17-16-36(2)3)19-30-33-14-13-26(34-30)32(41)22-9-11-24(12-10-22)38-15-7-8-25(39)21-38;/h6,9-14,18,20,25,39H,1,7-8,15-17,19,21H2,2-5H3,(H,35,40);1H2/t25-;/m0./s1
• InChIKey: SKJVCRRJMWRQCZ-UQIIZPHYSA-N
• XLogP: 3.50
• TPSA: 111.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	606.79
LogP ≤ 5	3.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-[4-[(3S)-3-hydroxypiperidin-1-yl]benzoyl]pyrimidin-2-yl]methyl]-4-methoxyphenyl]prop-2-enamide;sulfane?

The IUPAC name of N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-[4-[(3S)-3-hydroxypiperidin-1-yl]benzoyl]pyrimidin-2-yl]methyl]-4-methoxyphenyl]prop-2-enamide;sulfane (CID 160860317) is N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-[4-[(3S)-3-hydroxypiperidin-1-yl]benzoyl]pyrimidin-2-yl]methyl]-4-methoxyphenyl]prop-2-enamide;sulfane.

What is the SMILES notation for N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-[4-[(3S)-3-hydroxypiperidin-1-yl]benzoyl]pyrimidin-2-yl]methyl]-4-methoxyphenyl]prop-2-enamide;sulfane?

The canonical SMILES for N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-[4-[(3S)-3-hydroxypiperidin-1-yl]benzoyl]pyrimidin-2-yl]methyl]-4-methoxyphenyl]prop-2-enamide;sulfane is C=CC(=O)Nc1cc(Cc2nccc(C(=O)c3ccc(N4CCC[C@H](O)C4)cc3)n2)c(OC)cc1N(C)CCN(C)C.S.

What is the InChIKey of N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-[4-[(3S)-3-hydroxypiperidin-1-yl]benzoyl]pyrimidin-2-yl]methyl]-4-methoxyphenyl]prop-2-enamide;sulfane?

The InChIKey is SKJVCRRJMWRQCZ-UQIIZPHYSA-N. The full InChI is InChI=1S/C32H40N6O4.H2S/c1-6-31(40)35-27-18-23(29(42-5)20-28(27)37(4)17-16-36(2)3)19-30-33-14-13-26(34-30)32(41)22-9-11-24(12-10-22)38-15-7-8-25(39)21-38;/h6,9-14,18,20,25,39H,1,7-8,15-17,19,21H2,2-5H3,(H,35,40);1H2/t25-;/m0./s1.

What are the key properties of N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-[4-[(3S)-3-hydroxypiperidin-1-yl]benzoyl]pyrimidin-2-yl]methyl]-4-methoxyphenyl]prop-2-enamide;sulfane?

N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-[4-[(3S)-3-hydroxypiperidin-1-yl]benzoyl]pyrimidin-2-yl]methyl]-4-methoxyphenyl]prop-2-enamide;sulfane has a molecular weight of 606.79 g/mol, XLogP of 3.50, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-[4-[(3S)-3-hydroxypiperidin-1-yl]benzoyl]pyrimidin-2-yl]methyl]-4-methoxyphenyl]prop-2-enamide;sulfane is sourced from PubChem (CID 160860317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).