2-(piperidin-4-ylmethoxy)-5-[2-(1H-pyrazol-4-ylamino)-4-pyridinyl]benzonitrile

C21H22N6O — CID 90338245

IUPAC2-(piperidin-4-ylmethoxy)-5-[2-(1H-pyrazol-4-ylamino)-4-pyridinyl]benzonitrile
SMILESN#Cc1cc(-c2ccnc(Nc3cn[nH]c3)c2)ccc1OCC1CCNCC1
InChIInChI=1S/C21H22N6O/c22-11-18-9-16(1-2-20(18)28-14-15-3-6-23-7-4-15)17-5-8-24-21(10-17)27-19-12-25-26-13-19/h1-2,5,8-10,12-13,15,23H,3-4,6-7,14H2,(H,24,27)(H,25,26)
InChIKeyBMACSPHIYIYMDX-UHFFFAOYSA-N
MW374.45 g/mol
LogP3.47
Rot. Bonds6

About 2-(piperidin-4-ylmethoxy)-5-[2-(1H-pyrazol-4-ylamino)-4-pyridinyl]benzonitrile

2-(piperidin-4-ylmethoxy)-5-[2-(1H-pyrazol-4-ylamino)-4-pyridinyl]benzonitrile (PubChem CID 90338245) has the molecular formula C21H22N6O and a molecular weight of 374.45 g/mol. Its IUPAC name is 2-(piperidin-4-ylmethoxy)-5-[2-(1H-pyrazol-4-ylamino)-4-pyridinyl]benzonitrile.

Molecular Properties

Compound Name2-(piperidin-4-ylmethoxy)-5-[2-(1H-pyrazol-4-ylamino)-4-pyridinyl]benzonitrile
PubChem CID90338245
Molecular FormulaC21H22N6O
Molecular Weight374.45 g/mol
Exact Mass374.19
IUPAC Name2-(piperidin-4-ylmethoxy)-5-[2-(1H-pyrazol-4-ylamino)-4-pyridinyl]benzonitrile
SMILESN#Cc1cc(-c2ccnc(Nc3cn[nH]c3)c2)ccc1OCC1CCNCC1
InChIInChI=1S/C21H22N6O/c22-11-18-9-16(1-2-20(18)28-14-15-3-6-23-7-4-15)17-5-8-24-21(10-17)27-19-12-25-26-13-19/h1-2,5,8-10,12-13,15,23H,3-4,6-7,14H2,(H,24,27)(H,25,26)
InChIKeyBMACSPHIYIYMDX-UHFFFAOYSA-N
XLogP3.47
TPSA98.65 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.45
LogP ≤ 53.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

2-(cyclobutylmethoxy)-5-[2-(1H-pyrazol-4-ylmethyl)-4-pyridinyl]benzonitrile
CID 159004716
2-(2-amino-2,4-dimethylpentoxy)-5-[2-(piperidin-4-ylamino)-4-pyridinyl]benzonitrile
CID 135284472
5-bromo-2-(piperidin-4-ylmethoxy)benzonitrile
CID 90017560
2-(4-hydrazinyl-2-methylpentoxy)-5-[2-(piperidin-4-ylamino)-4-pyridinyl]benzonitrile
CID 146260374
5-bromo-2-(piperidin-4-ylmethoxy)benzonitrile;hypochlorous acid
CID 90017559
2-[(1-acetylpiperidin-4-yl)methoxy]-5-[2-[(5-morpholin-4-yl-2-pyridinyl)amino]-4-pyridinyl]benzonitrile
CID 89434721
tert-butyl N-[(2S)-1-[2-cyano-4-[2-(4-piperidin-4-ylanilino)-4-pyridinyl]phenoxy]-4-methylpentan-2-yl]carbamate
CID 178093912
2-[[4-[3-cyano-4-(oxan-4-yloxy)phenyl]-2-pyridinyl]amino]pyridine-4-carbonitrile
CID 71295188
1-[2-(2-chlorophenyl)acetyl]-5-[2-(1H-pyrazol-4-ylamino)-4-pyridinyl]-2,3-dihydroindole-7-carbonitrile
CID 130204755
6-[[4-[3-cyano-4-(oxan-4-yloxy)phenyl]-2-pyridinyl]amino]pyridine-3-carbonitrile
CID 71295333
tert-butyl 4-[3-[[4-[3-cyano-4-(cyclopropylmethoxy)phenyl]-2-pyridinyl]amino]pyrazol-1-yl]piperidine-1-carboxylate
CID 86729198
2-(cyclopropylmethoxy)-5-[5-(2-methyl-4-pyridinyl)-1H-1,2,4-triazol-3-yl]benzonitrile
CID 12991043

Frequently Asked Questions

What is the IUPAC name of 2-(piperidin-4-ylmethoxy)-5-[2-(1H-pyrazol-4-ylamino)-4-pyridinyl]benzonitrile?
The IUPAC name of 2-(piperidin-4-ylmethoxy)-5-[2-(1H-pyrazol-4-ylamino)-4-pyridinyl]benzonitrile (CID 90338245) is 2-(piperidin-4-ylmethoxy)-5-[2-(1H-pyrazol-4-ylamino)-4-pyridinyl]benzonitrile.
What is the SMILES notation for 2-(piperidin-4-ylmethoxy)-5-[2-(1H-pyrazol-4-ylamino)-4-pyridinyl]benzonitrile?
The canonical SMILES for 2-(piperidin-4-ylmethoxy)-5-[2-(1H-pyrazol-4-ylamino)-4-pyridinyl]benzonitrile is N#Cc1cc(-c2ccnc(Nc3cn[nH]c3)c2)ccc1OCC1CCNCC1.
What is the InChIKey of 2-(piperidin-4-ylmethoxy)-5-[2-(1H-pyrazol-4-ylamino)-4-pyridinyl]benzonitrile?
The InChIKey is BMACSPHIYIYMDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N6O/c22-11-18-9-16(1-2-20(18)28-14-15-3-6-23-7-4-15)17-5-8-24-21(10-17)27-19-12-25-26-13-19/h1-2,5,8-10,12-13,15,23H,3-4,6-7,14H2,(H,24,27)(H,25,26).
What are the key properties of 2-(piperidin-4-ylmethoxy)-5-[2-(1H-pyrazol-4-ylamino)-4-pyridinyl]benzonitrile?
2-(piperidin-4-ylmethoxy)-5-[2-(1H-pyrazol-4-ylamino)-4-pyridinyl]benzonitrile has a molecular weight of 374.45 g/mol, XLogP of 3.47, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(piperidin-4-ylmethoxy)-5-[2-(1H-pyrazol-4-ylamino)-4-pyridinyl]benzonitrile is sourced from PubChem (CID 90338245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).