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

C28H43ClN4O2 — CID 138662271

IUPAC2-[amino-(2-amino-5-chloro-3-pyridinyl)amino]-1-[10-(methoxymethyl)-3,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
SMILESCOCC12CCC(C)CC1CCC1C3CCC(C(=O)CN(N)c4cc(Cl)cnc4N)C3(C)CCC12
InChIInChI=1S/C28H43ClN4O2/c1-17-8-11-28(16-35-3)18(12-17)4-5-20-21-6-7-23(27(21,2)10-9-22(20)28)25(34)15-33(31)24-13-19(29)14-32-26(24)30/h13-14,17-18,20-23H,4-12,15-16,31H2,1-3H3,(H2,30,32)
InChIKeyPMBHGSRCDSRWPG-UHFFFAOYSA-N
MW503.13 g/mol
LogP5.49
Rot. Bonds6

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

2-[amino-(2-amino-5-chloro-3-pyridinyl)amino]-1-[10-(methoxymethyl)-3,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone (PubChem CID 138662271) has the molecular formula C28H43ClN4O2 and a molecular weight of 503.13 g/mol. Its IUPAC name is 2-[amino-(2-amino-5-chloro-3-pyridinyl)amino]-1-[10-(methoxymethyl)-3,13-dimethyl-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 Name2-[amino-(2-amino-5-chloro-3-pyridinyl)amino]-1-[10-(methoxymethyl)-3,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
PubChem CID138662271
Molecular FormulaC28H43ClN4O2
Molecular Weight503.13 g/mol
Exact Mass502.31
IUPAC Name2-[amino-(2-amino-5-chloro-3-pyridinyl)amino]-1-[10-(methoxymethyl)-3,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
SMILESCOCC12CCC(C)CC1CCC1C3CCC(C(=O)CN(N)c4cc(Cl)cnc4N)C3(C)CCC12
InChIInChI=1S/C28H43ClN4O2/c1-17-8-11-28(16-35-3)18(12-17)4-5-20-21-6-7-23(27(21,2)10-9-22(20)28)25(34)15-33(31)24-13-19(29)14-32-26(24)30/h13-14,17-18,20-23H,4-12,15-16,31H2,1-3H3,(H2,30,32)
InChIKeyPMBHGSRCDSRWPG-UHFFFAOYSA-N
XLogP5.49
TPSA94.47 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.13
LogP ≤ 55.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

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Related Compounds

2-(N,2-diamino-3-methoxyanilino)-1-[10-(methoxymethyl)-3,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 138661381
2-(6-chloropyrazolo[4,3-b]pyridin-2-yl)-1-[(17S)-10-(methoxymethyl)-3,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 144797408
1-[(3S,5R,8S,9S,10R,13S,14S,17S)-10-(methoxymethyl)-3,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 130378554
2-(6-chloroindazol-1-yl)-1-[(3S,13S,17S)-10-(methoxymethyl)-3,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 144797624
1-[10-(methoxymethyl)-3,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-pyrazolo[3,4-b]pyrazin-1-ylethanone
CID 144797617
2-[4-(hydroxymethyl)pyrazol-1-yl]-1-[(17S)-10-(methoxymethyl)-3,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone;methane
CID 145142707
2-(N,2-diamino-3,4-difluoroanilino)-1-[(13S)-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 166762980
1-[10-(methoxymethyl)-3,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-[4-(trifluoromethyl)pyrazol-1-yl]ethanone
CID 145142726
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
ethane;1-[(17S)-10-(methoxymethyl)-3,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-(4-propan-2-yloxypyrazol-1-yl)ethanone
CID 145142681
2-(N,2-diamino-5-fluoroanilino)-1-(10-fluoro-3,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)ethanone
CID 155395383
ethane;1-[10-(methoxymethyl)-3,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-pyrazolo[3,4-b]pyrazin-2-ylethanone
CID 144797388

Frequently Asked Questions

What is the IUPAC name of 2-[amino-(2-amino-5-chloro-3-pyridinyl)amino]-1-[10-(methoxymethyl)-3,13-dimethyl-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-(2-amino-5-chloro-3-pyridinyl)amino]-1-[10-(methoxymethyl)-3,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone (CID 138662271) is 2-[amino-(2-amino-5-chloro-3-pyridinyl)amino]-1-[10-(methoxymethyl)-3,13-dimethyl-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-(2-amino-5-chloro-3-pyridinyl)amino]-1-[10-(methoxymethyl)-3,13-dimethyl-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-(2-amino-5-chloro-3-pyridinyl)amino]-1-[10-(methoxymethyl)-3,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone is COCC12CCC(C)CC1CCC1C3CCC(C(=O)CN(N)c4cc(Cl)cnc4N)C3(C)CCC12.
What is the InChIKey of 2-[amino-(2-amino-5-chloro-3-pyridinyl)amino]-1-[10-(methoxymethyl)-3,13-dimethyl-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 PMBHGSRCDSRWPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H43ClN4O2/c1-17-8-11-28(16-35-3)18(12-17)4-5-20-21-6-7-23(27(21,2)10-9-22(20)28)25(34)15-33(31)24-13-19(29)14-32-26(24)30/h13-14,17-18,20-23H,4-12,15-16,31H2,1-3H3,(H2,30,32).
What are the key properties of 2-[amino-(2-amino-5-chloro-3-pyridinyl)amino]-1-[10-(methoxymethyl)-3,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone?
2-[amino-(2-amino-5-chloro-3-pyridinyl)amino]-1-[10-(methoxymethyl)-3,13-dimethyl-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 503.13 g/mol, XLogP of 5.49, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[amino-(2-amino-5-chloro-3-pyridinyl)amino]-1-[10-(methoxymethyl)-3,13-dimethyl-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 138662271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).