cis-(1R,2S)-2-[[4-[2-(1-bicyclo[1.1.1]pentanyl)acetyl]-6-[(3S,4R)-3-fluoro-4-(2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]pyrimidin-2-yl]oxymethyl]cyclopropane-1-carbonitrile

C27H28FN7O2 — CID 149409825

IUPACcis-(1R,2S)-2-[[4-[2-(1-bicyclo[1.1.1]pentanyl)acetyl]-6-[(3S,4R)-3-fluoro-4-(2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]pyrimidin-2-yl]oxymethyl]cyclopropane-1-carbonitrile
SMILESN#C[C@@H]1C[C@@H]1COc1nc(C(=O)CC23CC(C2)C3)cc(N2CC[C@H](c3[nH]nc4ncccc34)[C@H](F)C2)n1
InChIInChI=1S/C27H28FN7O2/c28-20-13-35(5-3-18(20)24-19-2-1-4-30-25(19)34-33-24)23-7-21(22(36)11-27-8-15(9-27)10-27)31-26(32-23)37-14-17-6-16(17)12-29/h1-2,4,7,15-18,20H,3,5-6,8-11,13-14H2,(H,30,33,34)/t15?,16-,17+,18-,20+,27?/m0/s1
InChIKeyYRAKLDAQXUTQPO-SHQSHMFTSA-N
MW501.57 g/mol
LogP3.99
Rot. Bonds8

About cis-(1R,2S)-2-[[4-[2-(1-bicyclo[1.1.1]pentanyl)acetyl]-6-[(3S,4R)-3-fluoro-4-(2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]pyrimidin-2-yl]oxymethyl]cyclopropane-1-carbonitrile

cis-(1R,2S)-2-[[4-[2-(1-bicyclo[1.1.1]pentanyl)acetyl]-6-[(3S,4R)-3-fluoro-4-(2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]pyrimidin-2-yl]oxymethyl]cyclopropane-1-carbonitrile (PubChem CID 149409825) has the molecular formula C27H28FN7O2 and a molecular weight of 501.57 g/mol. Its IUPAC name is cis-(1R,2S)-2-[[4-[2-(1-bicyclo[1.1.1]pentanyl)acetyl]-6-[(3S,4R)-3-fluoro-4-(2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]pyrimidin-2-yl]oxymethyl]cyclopropane-1-carbonitrile.

Molecular Properties

Compound Namecis-(1R,2S)-2-[[4-[2-(1-bicyclo[1.1.1]pentanyl)acetyl]-6-[(3S,4R)-3-fluoro-4-(2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]pyrimidin-2-yl]oxymethyl]cyclopropane-1-carbonitrile
PubChem CID149409825
Molecular FormulaC27H28FN7O2
Molecular Weight501.57 g/mol
Exact Mass501.23
IUPAC Namecis-(1R,2S)-2-[[4-[2-(1-bicyclo[1.1.1]pentanyl)acetyl]-6-[(3S,4R)-3-fluoro-4-(2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]pyrimidin-2-yl]oxymethyl]cyclopropane-1-carbonitrile
SMILESN#C[C@@H]1C[C@@H]1COc1nc(C(=O)CC23CC(C2)C3)cc(N2CC[C@H](c3[nH]nc4ncccc34)[C@H](F)C2)n1
InChIInChI=1S/C27H28FN7O2/c28-20-13-35(5-3-18(20)24-19-2-1-4-30-25(19)34-33-24)23-7-21(22(36)11-27-8-15(9-27)10-27)31-26(32-23)37-14-17-6-16(17)12-29/h1-2,4,7,15-18,20H,3,5-6,8-11,13-14H2,(H,30,33,34)/t15?,16-,17+,18-,20+,27?/m0/s1
InChIKeyYRAKLDAQXUTQPO-SHQSHMFTSA-N
XLogP3.99
TPSA120.68 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.57
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze cis-(1R,2S)-2-[[4-[2-(1-bicyclo[1.1.1]pentanyl)acetyl]-6-[(3S,4R)-3-fluoro-4-(2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]pyrimidin-2-yl]oxymethyl]cyclopropane-1-carbonitrile with MolForge

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Related Compounds

2-[[(1S,2R)-2-cyanocyclopropyl]methoxy]-N-[1-(hydroxymethyl)cyclobutyl]-6-[4-(2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]pyrimidine-4-carboxamide
CID 121409557
N-(1-bicyclo[1.1.1]pentanyl)-4-[[(1S,2R)-2-cyanocyclopropyl]methoxy]-6-[4-(2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]-1,3,5-triazine-2-carboxamide
CID 121409546
1-[[4-(3-fluoroazetidine-1-carbonyl)-6-[4-(2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]pyrimidin-2-yl]oxymethyl]cyclopropane-1-carbonitrile
CID 121426677
[(3S,4S)-3,4-difluoropyrrolidin-1-yl]-[2-[(1-methylcyclopropyl)methoxy]-6-[4-(2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]pyrimidin-4-yl]methanone
CID 139397940
6-[4-[(2-amino-3-pyridinyl)oxymethyl]piperidin-1-yl]-N-(1-bicyclo[1.1.1]pentanyl)-2-[[(1S,2R)-2-cyanocyclopropyl]methoxy]pyrimidine-4-carboxamide
CID 121409328
cis-(1R,2S)-2-[[4-[4-[(2-amino-3-pyridinyl)oxymethyl]piperidin-1-yl]-6-(2-cyclobutylacetyl)pyrimidin-2-yl]oxymethyl]cyclopropane-1-carbonitrile
CID 158664513
6-[(3R,4R)-4-[(4-aminopyrimidin-5-yl)oxymethyl]-3-fluoropiperidin-1-yl]-N-(1-bicyclo[1.1.1]pentanyl)-2-[[(1S,2R)-2-cyanocyclopropyl]methoxy]pyrimidine-4-carboxamide
CID 121409043
N-(1-bicyclo[1.1.1]pentanyl)-2-[(2R)-2-hydroxypropoxy]-6-[4-(2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]pyrimidine-4-carboxamide
CID 121408988
2-[(1-cyanocyclopropyl)methoxy]-6-[4-(2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]-N-[(2R)-1,1,1-trifluorobutan-2-yl]pyrimidine-4-carboxamide
CID 126680814
6-[(3R,4R)-4-[(4-aminopyrimidin-5-yl)oxymethyl]-3-fluoropiperidin-1-yl]-N-(1-bicyclo[1.1.0]butanyl)-2-[[(1S,2R)-2-cyanocyclopropyl]methoxy]pyrimidine-4-carboxamide
CID 126683666
(3,3-difluoropyrrolidin-1-yl)-[2-[[(2R)-oxolan-2-yl]methoxy]-6-[4-(2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]pyrimidin-4-yl]methanone
CID 121409628
4-[[(1S,2R)-2-cyanocyclopropyl]methoxy]-N-[3-[(5R)-5-[[4-[[(2R)-1-hydroxypropan-2-yl]carbamoyl]-6-[4-(2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]pyrimidin-2-yl]oxymethyl]oxolan-3-yl]-1-bicyclo[1.1.1]pentanyl]-6-[4-(2H-pyrazolo[3,4-d]pyrimidin-3-yl)piperidin-1-yl]-1,3,5-triazine-2-carboxamide
CID 126683928

Frequently Asked Questions

What is the IUPAC name of cis-(1R,2S)-2-[[4-[2-(1-bicyclo[1.1.1]pentanyl)acetyl]-6-[(3S,4R)-3-fluoro-4-(2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]pyrimidin-2-yl]oxymethyl]cyclopropane-1-carbonitrile?
The IUPAC name of cis-(1R,2S)-2-[[4-[2-(1-bicyclo[1.1.1]pentanyl)acetyl]-6-[(3S,4R)-3-fluoro-4-(2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]pyrimidin-2-yl]oxymethyl]cyclopropane-1-carbonitrile (CID 149409825) is cis-(1R,2S)-2-[[4-[2-(1-bicyclo[1.1.1]pentanyl)acetyl]-6-[(3S,4R)-3-fluoro-4-(2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]pyrimidin-2-yl]oxymethyl]cyclopropane-1-carbonitrile.
What is the SMILES notation for cis-(1R,2S)-2-[[4-[2-(1-bicyclo[1.1.1]pentanyl)acetyl]-6-[(3S,4R)-3-fluoro-4-(2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]pyrimidin-2-yl]oxymethyl]cyclopropane-1-carbonitrile?
The canonical SMILES for cis-(1R,2S)-2-[[4-[2-(1-bicyclo[1.1.1]pentanyl)acetyl]-6-[(3S,4R)-3-fluoro-4-(2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]pyrimidin-2-yl]oxymethyl]cyclopropane-1-carbonitrile is N#C[C@@H]1C[C@@H]1COc1nc(C(=O)CC23CC(C2)C3)cc(N2CC[C@H](c3[nH]nc4ncccc34)[C@H](F)C2)n1.
What is the InChIKey of cis-(1R,2S)-2-[[4-[2-(1-bicyclo[1.1.1]pentanyl)acetyl]-6-[(3S,4R)-3-fluoro-4-(2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]pyrimidin-2-yl]oxymethyl]cyclopropane-1-carbonitrile?
The InChIKey is YRAKLDAQXUTQPO-SHQSHMFTSA-N. The full InChI is InChI=1S/C27H28FN7O2/c28-20-13-35(5-3-18(20)24-19-2-1-4-30-25(19)34-33-24)23-7-21(22(36)11-27-8-15(9-27)10-27)31-26(32-23)37-14-17-6-16(17)12-29/h1-2,4,7,15-18,20H,3,5-6,8-11,13-14H2,(H,30,33,34)/t15?,16-,17+,18-,20+,27?/m0/s1.
What are the key properties of cis-(1R,2S)-2-[[4-[2-(1-bicyclo[1.1.1]pentanyl)acetyl]-6-[(3S,4R)-3-fluoro-4-(2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]pyrimidin-2-yl]oxymethyl]cyclopropane-1-carbonitrile?
cis-(1R,2S)-2-[[4-[2-(1-bicyclo[1.1.1]pentanyl)acetyl]-6-[(3S,4R)-3-fluoro-4-(2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]pyrimidin-2-yl]oxymethyl]cyclopropane-1-carbonitrile has a molecular weight of 501.57 g/mol, XLogP of 3.99, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,2S)-2-[[4-[2-(1-bicyclo[1.1.1]pentanyl)acetyl]-6-[(3S,4R)-3-fluoro-4-(2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]pyrimidin-2-yl]oxymethyl]cyclopropane-1-carbonitrile is sourced from PubChem (CID 149409825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).