2-[amino-(3-amino-2-pyridinyl)amino]-1-[3,13-dimethyl-10-(methylsulfanylmethyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone

C28H44N4OS — CID 155395332

About 2-[amino-(3-amino-2-pyridinyl)amino]-1-[3,13-dimethyl-10-(methylsulfanylmethyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone

2-[amino-(3-amino-2-pyridinyl)amino]-1-[3,13-dimethyl-10-(methylsulfanylmethyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone (PubChem CID 155395332) has the molecular formula C28H44N4OS and a molecular weight of 484.75 g/mol. Its IUPAC name is 2-[amino-(3-amino-2-pyridinyl)amino]-1-[3,13-dimethyl-10-(methylsulfanylmethyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone.

Molecular Properties

• Compound Name: 2-[amino-(3-amino-2-pyridinyl)amino]-1-[3,13-dimethyl-10-(methylsulfanylmethyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
• PubChem CID: 155395332
• Molecular Formula: C28H44N4OS
• Molecular Weight: 484.75 g/mol
• Exact Mass: 484.32
• IUPAC Name: 2-[amino-(3-amino-2-pyridinyl)amino]-1-[3,13-dimethyl-10-(methylsulfanylmethyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
• SMILES: CSCC12CCC(C)CC1CCC1C3CCC(C(=O)CN(N)c4ncccc4N)C3(C)CCC12
• InChI: InChI=1S/C28H44N4OS/c1-18-10-13-28(17-34-3)19(15-18)6-7-20-21-8-9-23(27(21,2)12-11-22(20)28)25(33)16-32(30)26-24(29)5-4-14-31-26/h4-5,14,18-23H,6-13,15-17,29-30H2,1-3H3
• InChIKey: JDUVYDNGSYGGIO-UHFFFAOYSA-N
• XLogP: 5.55
• TPSA: 85.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	484.75
LogP ≤ 5	5.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[amino-(3-amino-2-pyridinyl)amino]-1-[3,13-dimethyl-10-(methylsulfanylmethyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone?

The IUPAC name of 2-[amino-(3-amino-2-pyridinyl)amino]-1-[3,13-dimethyl-10-(methylsulfanylmethyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone (CID 155395332) is 2-[amino-(3-amino-2-pyridinyl)amino]-1-[3,13-dimethyl-10-(methylsulfanylmethyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone.

What is the SMILES notation for 2-[amino-(3-amino-2-pyridinyl)amino]-1-[3,13-dimethyl-10-(methylsulfanylmethyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone?

The canonical SMILES for 2-[amino-(3-amino-2-pyridinyl)amino]-1-[3,13-dimethyl-10-(methylsulfanylmethyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone is CSCC12CCC(C)CC1CCC1C3CCC(C(=O)CN(N)c4ncccc4N)C3(C)CCC12.

What is the InChIKey of 2-[amino-(3-amino-2-pyridinyl)amino]-1-[3,13-dimethyl-10-(methylsulfanylmethyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone?

The InChIKey is JDUVYDNGSYGGIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H44N4OS/c1-18-10-13-28(17-34-3)19(15-18)6-7-20-21-8-9-23(27(21,2)12-11-22(20)28)25(33)16-32(30)26-24(29)5-4-14-31-26/h4-5,14,18-23H,6-13,15-17,29-30H2,1-3H3.

What are the key properties of 2-[amino-(3-amino-2-pyridinyl)amino]-1-[3,13-dimethyl-10-(methylsulfanylmethyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone?

2-[amino-(3-amino-2-pyridinyl)amino]-1-[3,13-dimethyl-10-(methylsulfanylmethyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone has a molecular weight of 484.75 g/mol, XLogP of 5.55, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[amino-(3-amino-2-pyridinyl)amino]-1-[3,13-dimethyl-10-(methylsulfanylmethyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone is sourced from PubChem (CID 155395332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).