cis-(1R,2S)-2-[[4-chloro-6-[4-(4-methyl-2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]-1,3,5-triazin-2-yl]oxymethyl]cyclopropane-1-carbonitrile

C20H21ClN8O — CID 121409066

IUPACcis-(1R,2S)-2-[[4-chloro-6-[4-(4-methyl-2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]-1,3,5-triazin-2-yl]oxymethyl]cyclopropane-1-carbonitrile
SMILESCc1ccnc2n[nH]c(C3CCN(c4nc(Cl)nc(OC[C@H]5C[C@H]5C#N)n4)CC3)c12
InChIInChI=1S/C20H21ClN8O/c1-11-2-5-23-17-15(11)16(27-28-17)12-3-6-29(7-4-12)19-24-18(21)25-20(26-19)30-10-14-8-13(14)9-22/h2,5,12-14H,3-4,6-8,10H2,1H3,(H,23,27,28)/t13-,14+/m0/s1
InChIKeyWMQKDEHPZLXBKC-UONOGXRCSA-N
MW424.90 g/mol
LogP3.03
Rot. Bonds5

About cis-(1R,2S)-2-[[4-chloro-6-[4-(4-methyl-2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]-1,3,5-triazin-2-yl]oxymethyl]cyclopropane-1-carbonitrile

cis-(1R,2S)-2-[[4-chloro-6-[4-(4-methyl-2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]-1,3,5-triazin-2-yl]oxymethyl]cyclopropane-1-carbonitrile (PubChem CID 121409066) has the molecular formula C20H21ClN8O and a molecular weight of 424.90 g/mol. Its IUPAC name is cis-(1R,2S)-2-[[4-chloro-6-[4-(4-methyl-2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]-1,3,5-triazin-2-yl]oxymethyl]cyclopropane-1-carbonitrile.

Molecular Properties

Compound Namecis-(1R,2S)-2-[[4-chloro-6-[4-(4-methyl-2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]-1,3,5-triazin-2-yl]oxymethyl]cyclopropane-1-carbonitrile
PubChem CID121409066
Molecular FormulaC20H21ClN8O
Molecular Weight424.90 g/mol
Exact Mass424.15
IUPAC Namecis-(1R,2S)-2-[[4-chloro-6-[4-(4-methyl-2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]-1,3,5-triazin-2-yl]oxymethyl]cyclopropane-1-carbonitrile
SMILESCc1ccnc2n[nH]c(C3CCN(c4nc(Cl)nc(OC[C@H]5C[C@H]5C#N)n4)CC3)c12
InChIInChI=1S/C20H21ClN8O/c1-11-2-5-23-17-15(11)16(27-28-17)12-3-6-29(7-4-12)19-24-18(21)25-20(26-19)30-10-14-8-13(14)9-22/h2,5,12-14H,3-4,6-8,10H2,1H3,(H,23,27,28)/t13-,14+/m0/s1
InChIKeyWMQKDEHPZLXBKC-UONOGXRCSA-N
XLogP3.03
TPSA116.50 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.90
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze cis-(1R,2S)-2-[[4-chloro-6-[4-(4-methyl-2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]-1,3,5-triazin-2-yl]oxymethyl]cyclopropane-1-carbonitrile with MolForge

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Related Compounds

N-but-1-en-2-yl-4-[[(1S,2R)-2-cyanocyclopropyl]methoxy]-6-[4-(4-methyl-2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]-1,3,5-triazine-2-carboxamide
CID 126683792
4-[[(1S,2R)-2-cyanocyclopropyl]methoxy]-6-[4-(4-methoxy-2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]-N-[(2R)-2-methyl-1-bicyclo[1.1.1]pentanyl]-1,3,5-triazine-2-carboxamide
CID 126683794
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
3-[1-[4-chloro-6-[[(1R)-2,2-difluorocyclopropyl]methoxy]-1,3,5-triazin-2-yl]piperidin-4-yl]-2H-pyrazolo[3,4-b]pyridine
CID 121409456
cis-(1S,2R)-2-[(4,6-dichloro-1,3,5-triazin-2-yl)oxymethyl]cyclopropane-1-carbonitrile
CID 126683608
(1R)-2-[(4,6-dichloro-1,3,5-triazin-2-yl)oxymethyl]cyclopropane-1-carbonitrile
CID 121426703
4-[[(1S,2R)-2-cyanocyclopropyl]methoxy]-N-(1-methylcyclobut-2-en-1-yl)-6-[4-(2H-pyrazolo[3,4-d]pyrimidin-3-yl)piperidin-1-yl]-1,3,5-triazine-2-carboxamide
CID 126683667
6-[1-[4-butanoyl-6-[[(1S,2R)-2-cyanocyclopropyl]methoxy]-1,3,5-triazin-2-yl]piperidin-4-yl]pyridine-2-carboxamide
CID 152867039
N-tert-butyl-4-[[(1S,2R)-2-methylcyclopropyl]methoxy]-6-[4-(2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]-1,3,5-triazine-2-carboxamide
CID 126683869
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
4-[4-(5-amino-6-carbamoyl-2-pyridinyl)piperidin-1-yl]-6-[[(1S,2R)-2-cyanocyclopropyl]methoxy]-1,3,5-triazine-2-carboxylic acid
CID 121409478
4-[[(1S)-2-cyanocyclopropyl]methoxy]-N-[(2R)-3-hydroxy-3-methylbutan-2-yl]-6-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]-1,3,5-triazine-2-carboxamide
CID 126683890

Frequently Asked Questions

What is the IUPAC name of cis-(1R,2S)-2-[[4-chloro-6-[4-(4-methyl-2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]-1,3,5-triazin-2-yl]oxymethyl]cyclopropane-1-carbonitrile?
The IUPAC name of cis-(1R,2S)-2-[[4-chloro-6-[4-(4-methyl-2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]-1,3,5-triazin-2-yl]oxymethyl]cyclopropane-1-carbonitrile (CID 121409066) is cis-(1R,2S)-2-[[4-chloro-6-[4-(4-methyl-2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]-1,3,5-triazin-2-yl]oxymethyl]cyclopropane-1-carbonitrile.
What is the SMILES notation for cis-(1R,2S)-2-[[4-chloro-6-[4-(4-methyl-2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]-1,3,5-triazin-2-yl]oxymethyl]cyclopropane-1-carbonitrile?
The canonical SMILES for cis-(1R,2S)-2-[[4-chloro-6-[4-(4-methyl-2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]-1,3,5-triazin-2-yl]oxymethyl]cyclopropane-1-carbonitrile is Cc1ccnc2n[nH]c(C3CCN(c4nc(Cl)nc(OC[C@H]5C[C@H]5C#N)n4)CC3)c12.
What is the InChIKey of cis-(1R,2S)-2-[[4-chloro-6-[4-(4-methyl-2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]-1,3,5-triazin-2-yl]oxymethyl]cyclopropane-1-carbonitrile?
The InChIKey is WMQKDEHPZLXBKC-UONOGXRCSA-N. The full InChI is InChI=1S/C20H21ClN8O/c1-11-2-5-23-17-15(11)16(27-28-17)12-3-6-29(7-4-12)19-24-18(21)25-20(26-19)30-10-14-8-13(14)9-22/h2,5,12-14H,3-4,6-8,10H2,1H3,(H,23,27,28)/t13-,14+/m0/s1.
What are the key properties of cis-(1R,2S)-2-[[4-chloro-6-[4-(4-methyl-2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]-1,3,5-triazin-2-yl]oxymethyl]cyclopropane-1-carbonitrile?
cis-(1R,2S)-2-[[4-chloro-6-[4-(4-methyl-2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]-1,3,5-triazin-2-yl]oxymethyl]cyclopropane-1-carbonitrile has a molecular weight of 424.90 g/mol, XLogP of 3.03, 5 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-chloro-6-[4-(4-methyl-2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]-1,3,5-triazin-2-yl]oxymethyl]cyclopropane-1-carbonitrile is sourced from PubChem (CID 121409066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).