(8R,9S,13S,14S,17S)-17-[5-[4-[7-amino-6-bromo-5-[(3R)-piperidin-3-yl]pyrazolo[1,5-a]pyrimidin-3-yl]pyrazol-1-yl]pentoxy]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol

C37H48BrN7O2 — CID 153291503

IUPAC(8R,9S,13S,14S,17S)-17-[5-[4-[7-amino-6-bromo-5-[(3R)-piperidin-3-yl]pyrazolo[1,5-a]pyrimidin-3-yl]pyrazol-1-yl]pentoxy]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol
SMILESC[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@H]2OCCCCCn1cc(-c2cnn3c(N)c(Br)c([C@@H]4CCCNC4)nc23)cn1
InChIInChI=1S/C37H48BrN7O2/c1-37-14-13-28-27-10-8-26(46)18-23(27)7-9-29(28)31(37)11-12-32(37)47-17-4-2-3-16-44-22-25(20-41-44)30-21-42-45-35(39)33(38)34(43-36(30)45)24-6-5-15-40-19-24/h8,10,18,20-22,24,28-29,31-32,40,46H,2-7,9,11-17,19,39H2,1H3/t24-,28-,29-,31+,32+,37+/m1/s1
InChIKeyFIWLZIVHMCAYOH-FAMJHYOFSA-N
MW702.74 g/mol
LogP7.22
Rot. Bonds9

About (8R,9S,13S,14S,17S)-17-[5-[4-[7-amino-6-bromo-5-[(3R)-piperidin-3-yl]pyrazolo[1,5-a]pyrimidin-3-yl]pyrazol-1-yl]pentoxy]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol

(8R,9S,13S,14S,17S)-17-[5-[4-[7-amino-6-bromo-5-[(3R)-piperidin-3-yl]pyrazolo[1,5-a]pyrimidin-3-yl]pyrazol-1-yl]pentoxy]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol (PubChem CID 153291503) has the molecular formula C37H48BrN7O2 and a molecular weight of 702.74 g/mol. Its IUPAC name is (8R,9S,13S,14S,17S)-17-[5-[4-[7-amino-6-bromo-5-[(3R)-piperidin-3-yl]pyrazolo[1,5-a]pyrimidin-3-yl]pyrazol-1-yl]pentoxy]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol.

Molecular Properties

Compound Name(8R,9S,13S,14S,17S)-17-[5-[4-[7-amino-6-bromo-5-[(3R)-piperidin-3-yl]pyrazolo[1,5-a]pyrimidin-3-yl]pyrazol-1-yl]pentoxy]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol
PubChem CID153291503
Molecular FormulaC37H48BrN7O2
Molecular Weight702.74 g/mol
Exact Mass701.31
IUPAC Name(8R,9S,13S,14S,17S)-17-[5-[4-[7-amino-6-bromo-5-[(3R)-piperidin-3-yl]pyrazolo[1,5-a]pyrimidin-3-yl]pyrazol-1-yl]pentoxy]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol
SMILESC[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@H]2OCCCCCn1cc(-c2cnn3c(N)c(Br)c([C@@H]4CCCNC4)nc23)cn1
InChIInChI=1S/C37H48BrN7O2/c1-37-14-13-28-27-10-8-26(46)18-23(27)7-9-29(28)31(37)11-12-32(37)47-17-4-2-3-16-44-22-25(20-41-44)30-21-42-45-35(39)33(38)34(43-36(30)45)24-6-5-15-40-19-24/h8,10,18,20-22,24,28-29,31-32,40,46H,2-7,9,11-17,19,39H2,1H3/t24-,28-,29-,31+,32+,37+/m1/s1
InChIKeyFIWLZIVHMCAYOH-FAMJHYOFSA-N
XLogP7.22
TPSA115.52 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500702.74
LogP ≤ 57.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (8R,9S,13S,14S,17S)-17-[5-[4-[7-amino-6-bromo-5-[(3R)-piperidin-3-yl]pyrazolo[1,5-a]pyrimidin-3-yl]pyrazol-1-yl]pentoxy]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol with MolForge

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Related Compounds

(8R,9S,13S,14S,17S)-17-[5-[(3R)-3-[7-amino-6-bromo-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]pentoxy]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol
CID 147658865
ethane;17-(3-hydroxypropoxy)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol;methanol
CID 142399101
6-bromo-3-(1-methylpyrrol-3-yl)-5-[(3R)-pyrrolidin-3-yl]pyrazolo[1,5-a]pyrimidin-7-amine
CID 58364903
6-bromo-3-(1-methylpyrazol-4-yl)-5-pyrrolidin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine;6-bromo-3-(1-methylpyrazol-4-yl)-5-(thian-2-yl)pyrazolo[1,5-a]pyrimidin-7-amine
CID 158971683
[(8S,9S,13S,14S,17S)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] pentanoate
CID 7060996
methane;(13S,17S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
CID 158649246
(8R,9S,13S,14S,17S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol;bis(nitric acid)
CID 87460830
[(8R,9S,17S)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] 3-cyclopentylpropanoate
CID 130324494
[(8S,9R,13S,14S,17S)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] octadecanoate
CID 163007926
(3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl) sulfamate
CID 22024169
N-[1-[7-amino-3-(1-methylpyrazol-4-yl)-5-piperidin-3-ylpyrazolo[1,5-a]pyrimidin-6-yl]ethylidene]hydroxylamine
CID 91016821
[(8R,9S,13S,14S)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] cyclohexanecarboxylate
CID 71431740

Frequently Asked Questions

What is the IUPAC name of (8R,9S,13S,14S,17S)-17-[5-[4-[7-amino-6-bromo-5-[(3R)-piperidin-3-yl]pyrazolo[1,5-a]pyrimidin-3-yl]pyrazol-1-yl]pentoxy]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol?
The IUPAC name of (8R,9S,13S,14S,17S)-17-[5-[4-[7-amino-6-bromo-5-[(3R)-piperidin-3-yl]pyrazolo[1,5-a]pyrimidin-3-yl]pyrazol-1-yl]pentoxy]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol (CID 153291503) is (8R,9S,13S,14S,17S)-17-[5-[4-[7-amino-6-bromo-5-[(3R)-piperidin-3-yl]pyrazolo[1,5-a]pyrimidin-3-yl]pyrazol-1-yl]pentoxy]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol.
What is the SMILES notation for (8R,9S,13S,14S,17S)-17-[5-[4-[7-amino-6-bromo-5-[(3R)-piperidin-3-yl]pyrazolo[1,5-a]pyrimidin-3-yl]pyrazol-1-yl]pentoxy]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol?
The canonical SMILES for (8R,9S,13S,14S,17S)-17-[5-[4-[7-amino-6-bromo-5-[(3R)-piperidin-3-yl]pyrazolo[1,5-a]pyrimidin-3-yl]pyrazol-1-yl]pentoxy]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol is C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@H]2OCCCCCn1cc(-c2cnn3c(N)c(Br)c([C@@H]4CCCNC4)nc23)cn1.
What is the InChIKey of (8R,9S,13S,14S,17S)-17-[5-[4-[7-amino-6-bromo-5-[(3R)-piperidin-3-yl]pyrazolo[1,5-a]pyrimidin-3-yl]pyrazol-1-yl]pentoxy]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol?
The InChIKey is FIWLZIVHMCAYOH-FAMJHYOFSA-N. The full InChI is InChI=1S/C37H48BrN7O2/c1-37-14-13-28-27-10-8-26(46)18-23(27)7-9-29(28)31(37)11-12-32(37)47-17-4-2-3-16-44-22-25(20-41-44)30-21-42-45-35(39)33(38)34(43-36(30)45)24-6-5-15-40-19-24/h8,10,18,20-22,24,28-29,31-32,40,46H,2-7,9,11-17,19,39H2,1H3/t24-,28-,29-,31+,32+,37+/m1/s1.
What are the key properties of (8R,9S,13S,14S,17S)-17-[5-[4-[7-amino-6-bromo-5-[(3R)-piperidin-3-yl]pyrazolo[1,5-a]pyrimidin-3-yl]pyrazol-1-yl]pentoxy]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol?
(8R,9S,13S,14S,17S)-17-[5-[4-[7-amino-6-bromo-5-[(3R)-piperidin-3-yl]pyrazolo[1,5-a]pyrimidin-3-yl]pyrazol-1-yl]pentoxy]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol has a molecular weight of 702.74 g/mol, XLogP of 7.22, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (8R,9S,13S,14S,17S)-17-[5-[4-[7-amino-6-bromo-5-[(3R)-piperidin-3-yl]pyrazolo[1,5-a]pyrimidin-3-yl]pyrazol-1-yl]pentoxy]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol is sourced from PubChem (CID 153291503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).