4,6-diamino-3-[(3S,8S,9S,10R,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]thieno[2,3-b]pyridine-5-carbonitrile

C27H34N4OS — CID 71482204

IUPAC4,6-diamino-3-[(3S,8S,9S,10R,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]thieno[2,3-b]pyridine-5-carbonitrile
SMILESC[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@@H]1CC[C@@H]2c1csc2nc(N)c(C#N)c(N)c12
InChIInChI=1S/C27H34N4OS/c1-26-9-7-15(32)11-14(26)3-4-16-19-5-6-20(27(19,2)10-8-21(16)26)18-13-33-25-22(18)23(29)17(12-28)24(30)31-25/h3,13,15-16,19-21,32H,4-11H2,1-2H3,(H4,29,30,31)/t15-,16-,19-,20+,21-,26-,27-/m0/s1
InChIKeySUPAGKDDHGXPJQ-ZFHWUFJKSA-N
MW462.66 g/mol
LogP5.74
Rot. Bonds1

About 4,6-diamino-3-[(3S,8S,9S,10R,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]thieno[2,3-b]pyridine-5-carbonitrile

4,6-diamino-3-[(3S,8S,9S,10R,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]thieno[2,3-b]pyridine-5-carbonitrile (PubChem CID 71482204) has the molecular formula C27H34N4OS and a molecular weight of 462.66 g/mol. Its IUPAC name is 4,6-diamino-3-[(3S,8S,9S,10R,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]thieno[2,3-b]pyridine-5-carbonitrile.

Molecular Properties

Compound Name4,6-diamino-3-[(3S,8S,9S,10R,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]thieno[2,3-b]pyridine-5-carbonitrile
PubChem CID71482204
Molecular FormulaC27H34N4OS
Molecular Weight462.66 g/mol
Exact Mass462.25
IUPAC Name4,6-diamino-3-[(3S,8S,9S,10R,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]thieno[2,3-b]pyridine-5-carbonitrile
SMILESC[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@@H]1CC[C@@H]2c1csc2nc(N)c(C#N)c(N)c12
InChIInChI=1S/C27H34N4OS/c1-26-9-7-15(32)11-14(26)3-4-16-19-5-6-20(27(19,2)10-8-21(16)26)18-13-33-25-22(18)23(29)17(12-28)24(30)31-25/h3,13,15-16,19-21,32H,4-11H2,1-2H3,(H4,29,30,31)/t15-,16-,19-,20+,21-,26-,27-/m0/s1
InChIKeySUPAGKDDHGXPJQ-ZFHWUFJKSA-N
XLogP5.74
TPSA108.95 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.66
LogP ≤ 55.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4,6-diamino-3-[(3S,8S,9S,10R,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]thieno[2,3-b]pyridine-5-carbonitrile with MolForge

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Related Compounds

3-[(3S,8S,9S,10R,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-oxo-4-phenyl-7H-thieno[2,3-b]pyridine-5-carbonitrile
CID 72737549
10,13-dimethyl-17-(4-methyl-1,3-thiazol-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 500142
(3S,8S,9S,10R,13S,14S,17S)-17-(4-methoxy-1,3-thiazol-2-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 11740942
6-[(3R,8S,9S,10R,13S,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxo-1H-pyridine-3,4-dicarbonitrile
CID 99565548
(3S,10R,13S,17S)-17-bromo-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 134934576
(3S,8S,9R,10R,13S,14R,17R)-17-amino-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 7235978
(10R,13S)-17-amino-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 17369985
(3R,8R,9S,10R,13R,14R,17R)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol
CID 968809
(3S,8R,9R,10R,13S,14R,17S)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol
CID 11872753
(3S,8R,9R,10R,13R,14S,17R)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol
CID 163018791
(3S,8R,9S,10R,13S,14R,15R,17S)-3,17-dihydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-15-carbonitrile
CID 14234134
(3S,10R,13S,16R)-3,16-dihydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-17-carbonitrile
CID 70907795

Frequently Asked Questions

What is the IUPAC name of 4,6-diamino-3-[(3S,8S,9S,10R,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]thieno[2,3-b]pyridine-5-carbonitrile?
The IUPAC name of 4,6-diamino-3-[(3S,8S,9S,10R,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]thieno[2,3-b]pyridine-5-carbonitrile (CID 71482204) is 4,6-diamino-3-[(3S,8S,9S,10R,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]thieno[2,3-b]pyridine-5-carbonitrile.
What is the SMILES notation for 4,6-diamino-3-[(3S,8S,9S,10R,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]thieno[2,3-b]pyridine-5-carbonitrile?
The canonical SMILES for 4,6-diamino-3-[(3S,8S,9S,10R,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]thieno[2,3-b]pyridine-5-carbonitrile is C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@@H]1CC[C@@H]2c1csc2nc(N)c(C#N)c(N)c12.
What is the InChIKey of 4,6-diamino-3-[(3S,8S,9S,10R,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]thieno[2,3-b]pyridine-5-carbonitrile?
The InChIKey is SUPAGKDDHGXPJQ-ZFHWUFJKSA-N. The full InChI is InChI=1S/C27H34N4OS/c1-26-9-7-15(32)11-14(26)3-4-16-19-5-6-20(27(19,2)10-8-21(16)26)18-13-33-25-22(18)23(29)17(12-28)24(30)31-25/h3,13,15-16,19-21,32H,4-11H2,1-2H3,(H4,29,30,31)/t15-,16-,19-,20+,21-,26-,27-/m0/s1.
What are the key properties of 4,6-diamino-3-[(3S,8S,9S,10R,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]thieno[2,3-b]pyridine-5-carbonitrile?
4,6-diamino-3-[(3S,8S,9S,10R,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]thieno[2,3-b]pyridine-5-carbonitrile has a molecular weight of 462.66 g/mol, XLogP of 5.74, 1 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-diamino-3-[(3S,8S,9S,10R,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]thieno[2,3-b]pyridine-5-carbonitrile is sourced from PubChem (CID 71482204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).