2-[4-[[6-chloro-7-[1-[(3R,4R)-4-hydroxyoxolan-3-yl]piperidin-4-yl]quinazolin-2-yl]amino]-5-methylpyrazol-1-yl]-2-methylpropanenitrile

C25H30ClN7O2 — CID 167326498

IUPAC2-[4-[[6-chloro-7-[1-[(3R,4R)-4-hydroxyoxolan-3-yl]piperidin-4-yl]quinazolin-2-yl]amino]-5-methylpyrazol-1-yl]-2-methylpropanenitrile
SMILESCc1c(Nc2ncc3cc(Cl)c(C4CCN([C@@H]5COC[C@@H]5O)CC4)cc3n2)cnn1C(C)(C)C#N
InChIInChI=1S/C25H30ClN7O2/c1-15-21(11-29-33(15)25(2,3)14-27)31-24-28-10-17-8-19(26)18(9-20(17)30-24)16-4-6-32(7-5-16)22-12-35-13-23(22)34/h8-11,16,22-23,34H,4-7,12-13H2,1-3H3,(H,28,30,31)/t22-,23+/m1/s1
InChIKeyWYVZLLMAWACHDR-PKTZIBPZSA-N
MW496.02 g/mol
LogP3.73
Rot. Bonds5

About 2-[4-[[6-chloro-7-[1-[(3R,4R)-4-hydroxyoxolan-3-yl]piperidin-4-yl]quinazolin-2-yl]amino]-5-methylpyrazol-1-yl]-2-methylpropanenitrile

2-[4-[[6-chloro-7-[1-[(3R,4R)-4-hydroxyoxolan-3-yl]piperidin-4-yl]quinazolin-2-yl]amino]-5-methylpyrazol-1-yl]-2-methylpropanenitrile (PubChem CID 167326498) has the molecular formula C25H30ClN7O2 and a molecular weight of 496.02 g/mol. Its IUPAC name is 2-[4-[[6-chloro-7-[1-[(3R,4R)-4-hydroxyoxolan-3-yl]piperidin-4-yl]quinazolin-2-yl]amino]-5-methylpyrazol-1-yl]-2-methylpropanenitrile.

Molecular Properties

Compound Name2-[4-[[6-chloro-7-[1-[(3R,4R)-4-hydroxyoxolan-3-yl]piperidin-4-yl]quinazolin-2-yl]amino]-5-methylpyrazol-1-yl]-2-methylpropanenitrile
PubChem CID167326498
Molecular FormulaC25H30ClN7O2
Molecular Weight496.02 g/mol
Exact Mass495.21
IUPAC Name2-[4-[[6-chloro-7-[1-[(3R,4R)-4-hydroxyoxolan-3-yl]piperidin-4-yl]quinazolin-2-yl]amino]-5-methylpyrazol-1-yl]-2-methylpropanenitrile
SMILESCc1c(Nc2ncc3cc(Cl)c(C4CCN([C@@H]5COC[C@@H]5O)CC4)cc3n2)cnn1C(C)(C)C#N
InChIInChI=1S/C25H30ClN7O2/c1-15-21(11-29-33(15)25(2,3)14-27)31-24-28-10-17-8-19(26)18(9-20(17)30-24)16-4-6-32(7-5-16)22-12-35-13-23(22)34/h8-11,16,22-23,34H,4-7,12-13H2,1-3H3,(H,28,30,31)/t22-,23+/m1/s1
InChIKeyWYVZLLMAWACHDR-PKTZIBPZSA-N
XLogP3.73
TPSA112.12 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.02
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 2-[4-[[6-chloro-7-[1-[(3R,4R)-4-hydroxyoxolan-3-yl]piperidin-4-yl]quinazolin-2-yl]amino]-5-methylpyrazol-1-yl]-2-methylpropanenitrile with MolForge

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Related Compounds

(3R)-4-[4-[2-[[1-(1-bicyclo[1.1.1]pentanyl)-5-methylpyrazol-4-yl]amino]-6-chloroquinazolin-7-yl]piperidin-1-yl]oxolan-3-ol
CID 167326481
(3S,4S)-4-[4-[6-chloro-2-[(5-chloro-1H-pyrazol-4-yl)amino]quinazolin-7-yl]piperidin-1-yl]oxolan-3-ol
CID 156730652
(3R,4R)-4-[4-[2-[[1-[(1S)-2,2-difluorocyclopropyl]-5-methylpyrazol-4-yl]amino]-6-methylquinazolin-7-yl]piperidin-1-yl]oxolan-3-ol
CID 172809518
(3R,4R)-4-[(3S,4S)-4-[6-chloro-2-[[1-(2,2-difluorocyclopropyl)-5-methylpyrazol-4-yl]amino]quinazolin-7-yl]-3-fluoropiperidin-1-yl]oxolan-3-ol
CID 167326793
4-[4-[6-chloro-2-[(1,5-dimethylpyrazol-4-yl)amino]quinazolin-7-yl]piperidin-1-yl]-4-methyloxolan-3-ol
CID 167326767
6-chloro-N-(5-methyl-1-propylpyrazol-4-yl)-7-[1-(oxolan-3-yl)piperidin-4-yl]quinazolin-2-amine
CID 156730602
CID 156730761
CID 156730761
4-[(4S)-4-[6-chloro-2-[[5-chloro-1-(2,2-difluorocyclopropyl)pyrazol-4-yl]amino]quinazolin-7-yl]-3-fluoropiperidin-1-yl]oxolan-3-ol
CID 167326763
(3R,4R)-4-[(3S,4S)-4-[6-chloro-2-[[5-chloro-1-[(1S)-2,2-difluorocyclopropyl]pyrazol-4-yl]amino]quinazolin-7-yl]-3-fluoropiperidin-1-yl]oxolan-3-ol
CID 163196434
(3S,4S)-4-[4-[6-chloro-2-[(5-chloro-1-cyclopropylpyrazol-4-yl)amino]quinazolin-7-yl]piperidin-1-yl]-4-methyloxolan-3-ol
CID 156730834
(1S)-2-[4-[6-chloro-2-[(1-cyclopropyl-5-methylpyrazol-4-yl)amino]quinazolin-7-yl]piperidin-1-yl]-1-(3,5-difluorophenyl)ethanol
CID 167326540
N-[7-chloro-6-[1-[(3R,4R)-4-hydroxyoxolan-3-yl]piperidin-4-yl]isoquinolin-3-yl]cyclopropanecarboxamide
CID 172536526

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[6-chloro-7-[1-[(3R,4R)-4-hydroxyoxolan-3-yl]piperidin-4-yl]quinazolin-2-yl]amino]-5-methylpyrazol-1-yl]-2-methylpropanenitrile?
The IUPAC name of 2-[4-[[6-chloro-7-[1-[(3R,4R)-4-hydroxyoxolan-3-yl]piperidin-4-yl]quinazolin-2-yl]amino]-5-methylpyrazol-1-yl]-2-methylpropanenitrile (CID 167326498) is 2-[4-[[6-chloro-7-[1-[(3R,4R)-4-hydroxyoxolan-3-yl]piperidin-4-yl]quinazolin-2-yl]amino]-5-methylpyrazol-1-yl]-2-methylpropanenitrile.
What is the SMILES notation for 2-[4-[[6-chloro-7-[1-[(3R,4R)-4-hydroxyoxolan-3-yl]piperidin-4-yl]quinazolin-2-yl]amino]-5-methylpyrazol-1-yl]-2-methylpropanenitrile?
The canonical SMILES for 2-[4-[[6-chloro-7-[1-[(3R,4R)-4-hydroxyoxolan-3-yl]piperidin-4-yl]quinazolin-2-yl]amino]-5-methylpyrazol-1-yl]-2-methylpropanenitrile is Cc1c(Nc2ncc3cc(Cl)c(C4CCN([C@@H]5COC[C@@H]5O)CC4)cc3n2)cnn1C(C)(C)C#N.
What is the InChIKey of 2-[4-[[6-chloro-7-[1-[(3R,4R)-4-hydroxyoxolan-3-yl]piperidin-4-yl]quinazolin-2-yl]amino]-5-methylpyrazol-1-yl]-2-methylpropanenitrile?
The InChIKey is WYVZLLMAWACHDR-PKTZIBPZSA-N. The full InChI is InChI=1S/C25H30ClN7O2/c1-15-21(11-29-33(15)25(2,3)14-27)31-24-28-10-17-8-19(26)18(9-20(17)30-24)16-4-6-32(7-5-16)22-12-35-13-23(22)34/h8-11,16,22-23,34H,4-7,12-13H2,1-3H3,(H,28,30,31)/t22-,23+/m1/s1.
What are the key properties of 2-[4-[[6-chloro-7-[1-[(3R,4R)-4-hydroxyoxolan-3-yl]piperidin-4-yl]quinazolin-2-yl]amino]-5-methylpyrazol-1-yl]-2-methylpropanenitrile?
2-[4-[[6-chloro-7-[1-[(3R,4R)-4-hydroxyoxolan-3-yl]piperidin-4-yl]quinazolin-2-yl]amino]-5-methylpyrazol-1-yl]-2-methylpropanenitrile has a molecular weight of 496.02 g/mol, XLogP of 3.73, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[6-chloro-7-[1-[(3R,4R)-4-hydroxyoxolan-3-yl]piperidin-4-yl]quinazolin-2-yl]amino]-5-methylpyrazol-1-yl]-2-methylpropanenitrile is sourced from PubChem (CID 167326498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).