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

C35H54N4O3 — CID 170306083

IUPAC1-[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
SMILESCC(CCC(=O)N1CCN(c2ncncc2OC2CC2)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/C35H54N4O3/c1-23(4-11-32(41)38-16-18-39(19-17-38)33-31(21-36-22-37-33)42-26-6-7-26)28-9-10-29-27-8-5-24-20-25(40)12-14-34(24,2)30(27)13-15-35(28,29)3/h21-30,40H,4-20H2,1-3H3/t23?,24-,25-,27-,28+,29-,30-,34-,35+/m0/s1
InChIKeyGRFONHXVHDTJDB-MTOCAYQPSA-N
MW578.84 g/mol
LogP6.10
Rot. Bonds7

About 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

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 (PubChem CID 170306083) has the molecular formula C35H54N4O3 and a molecular weight of 578.84 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[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
PubChem CID170306083
Molecular FormulaC35H54N4O3
Molecular Weight578.84 g/mol
Exact Mass578.42
IUPAC Name1-[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
SMILESCC(CCC(=O)N1CCN(c2ncncc2OC2CC2)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/C35H54N4O3/c1-23(4-11-32(41)38-16-18-39(19-17-38)33-31(21-36-22-37-33)42-26-6-7-26)28-9-10-29-27-8-5-24-20-25(40)12-14-34(24,2)30(27)13-15-35(28,29)3/h21-30,40H,4-20H2,1-3H3/t23?,24-,25-,27-,28+,29-,30-,34-,35+/m0/s1
InChIKeyGRFONHXVHDTJDB-MTOCAYQPSA-N
XLogP6.10
TPSA78.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.84
LogP ≤ 56.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 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 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-pyrimidin-2-ylpiperazin-1-yl)pentan-1-one
CID 170306355
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
(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)-1-[4-(3-cyclopropyloxy-2-pyridinyl)piperazin-1-yl]-4-[(3S,8S,9S,10R,13R,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]pentan-1-one
CID 169312144
(4R)-4-[(3S,8S,9S,10R,13R,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]-1-[4-(5-methylpyrimidin-4-yl)piperazin-1-yl]pentan-1-one
CID 169312034
4-[(3S,8S,9S,10R,13R,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]-1-[4-(5-hydroxypyrimidin-4-yl)piperazin-1-yl]pentan-1-one
CID 170306411
cyclopropyl (2S)-4-[(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]pentanoyl]-2-methylpiperazine-1-carboxylate
CID 169311887
1-[4-(cyclopropanecarbonyl)-2-methylpiperazin-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 170305941
(4R)-4-[(3S,8S,9S,10R,13R,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]-1-[4-[5-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]pentan-1-one
CID 169312634
(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
(2-ethoxy-2-oxoethyl) (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]pentanoate
CID 69444891
(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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(CCC(=O)N1CCN(c2ncncc2OC2CC2)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 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?
The InChIKey is GRFONHXVHDTJDB-MTOCAYQPSA-N. The full InChI is InChI=1S/C35H54N4O3/c1-23(4-11-32(41)38-16-18-39(19-17-38)33-31(21-36-22-37-33)42-26-6-7-26)28-9-10-29-27-8-5-24-20-25(40)12-14-34(24,2)30(27)13-15-35(28,29)3/h21-30,40H,4-20H2,1-3H3/t23?,24-,25-,27-,28+,29-,30-,34-,35+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 578.84 g/mol, XLogP of 6.10, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 170306083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).