4-[(3S,5S,8R,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)pentan-1-one

C32H50N4O2 — CID 170306355

IUPAC4-[(3S,5S,8R,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)pentan-1-one
SMILESCC(CCC(=O)N1CCN(c2ncccn2)CC1)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C32H50N4O2/c1-22(5-10-29(38)35-17-19-36(20-18-35)30-33-15-4-16-34-30)26-8-9-27-25-7-6-23-21-24(37)11-13-31(23,2)28(25)12-14-32(26,27)3/h4,15-16,22-28,37H,5-14,17-21H2,1-3H3/t22?,23-,24-,25-,26+,27-,28-,31-,32+/m0/s1
InChIKeyWUJZBHGOFXNKJU-OSXACAEZSA-N
MW522.78 g/mol
LogP5.56
Rot. Bonds5

About 4-[(3S,5S,8R,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)pentan-1-one

4-[(3S,5S,8R,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)pentan-1-one (PubChem CID 170306355) has the molecular formula C32H50N4O2 and a molecular weight of 522.78 g/mol. Its IUPAC name is 4-[(3S,5S,8R,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)pentan-1-one.

Molecular Properties

Compound Name4-[(3S,5S,8R,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)pentan-1-one
PubChem CID170306355
Molecular FormulaC32H50N4O2
Molecular Weight522.78 g/mol
Exact Mass522.39
IUPAC Name4-[(3S,5S,8R,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)pentan-1-one
SMILESCC(CCC(=O)N1CCN(c2ncccn2)CC1)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C32H50N4O2/c1-22(5-10-29(38)35-17-19-36(20-18-35)30-33-15-4-16-34-30)26-8-9-27-25-7-6-23-21-24(37)11-13-31(23,2)28(25)12-14-32(26,27)3/h4,15-16,22-28,37H,5-14,17-21H2,1-3H3/t22?,23-,24-,25-,26+,27-,28-,31-,32+/m0/s1
InChIKeyWUJZBHGOFXNKJU-OSXACAEZSA-N
XLogP5.56
TPSA69.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.78
LogP ≤ 55.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-[(3S,5S,8R,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)pentan-1-one with MolForge

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Related Compounds

4-[(3S,5S,8R,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-[4-(2-methylpyrazol-3-yl)piperazin-1-yl]pentan-1-one
CID 170306456
1-[4-(5-cyclopropyloxypyrimidin-4-yl)piperazin-1-yl]-4-[(3S,5S,8R,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentan-1-one
CID 170306083
(4R)-4-[(3S,5S,8R,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-(4-methylpiperidin-1-yl)pentan-1-one
CID 169312137
(4R)-4-[(3R,5S,7S,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-(4-pyridin-2-ylpiperazin-1-yl)pentan-1-one
CID 52994305
(4R)-4-[(3R,5S,7S,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-(4-phenylpiperazin-1-yl)pentan-1-one
CID 52994411
(4R)-4-[(3S,10S,13R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
CID 155152908
(4R)-4-[(3R,5R,8S,9S,10R,13S,14S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
CID 53393619
4-[(3R,5R,9S,10S,13R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
CID 70834894
(4R)-4-[(3R,5S,8R,9R,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
CID 11875910
(4R)-4-[(3S,5S,8S,9S,10R,13S,14R,17R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
CID 6604247
azanium (4R)-4-[(3R,5R,8R,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
CID 102254573
6-(3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-methylheptan-3-one
CID 13316775

Frequently Asked Questions

What is the IUPAC name of 4-[(3S,5S,8R,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)pentan-1-one?
The IUPAC name of 4-[(3S,5S,8R,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)pentan-1-one (CID 170306355) is 4-[(3S,5S,8R,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)pentan-1-one.
What is the SMILES notation for 4-[(3S,5S,8R,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)pentan-1-one?
The canonical SMILES for 4-[(3S,5S,8R,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)pentan-1-one is CC(CCC(=O)N1CCN(c2ncccn2)CC1)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C.
What is the InChIKey of 4-[(3S,5S,8R,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)pentan-1-one?
The InChIKey is WUJZBHGOFXNKJU-OSXACAEZSA-N. The full InChI is InChI=1S/C32H50N4O2/c1-22(5-10-29(38)35-17-19-36(20-18-35)30-33-15-4-16-34-30)26-8-9-27-25-7-6-23-21-24(37)11-13-31(23,2)28(25)12-14-32(26,27)3/h4,15-16,22-28,37H,5-14,17-21H2,1-3H3/t22?,23-,24-,25-,26+,27-,28-,31-,32+/m0/s1.
What are the key properties of 4-[(3S,5S,8R,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)pentan-1-one?
4-[(3S,5S,8R,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)pentan-1-one has a molecular weight of 522.78 g/mol, XLogP of 5.56, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3S,5S,8R,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)pentan-1-one is sourced from PubChem (CID 170306355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).