(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

C26H31ClN6O2 — CID 167326481

IUPAC(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
SMILESCc1c(Nc2ncc3cc(Cl)c(C4CCN(C5COC[C@@H]5O)CC4)cc3n2)cnn1C12CC(C1)C2
InChIInChI=1S/C26H31ClN6O2/c1-15-22(12-29-33(15)26-8-16(9-26)10-26)31-25-28-11-18-6-20(27)19(7-21(18)30-25)17-2-4-32(5-3-17)23-13-35-14-24(23)34/h6-7,11-12,16-17,23-24,34H,2-5,8-10,13-14H2,1H3,(H,28,30,31)/t16?,23?,24-,26?/m0/s1
InChIKeyYLBQJFVQRNCSKB-BQDAKPTESA-N
MW495.03 g/mol
LogP3.98
Rot. Bonds5

About (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

(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 (PubChem CID 167326481) has the molecular formula C26H31ClN6O2 and a molecular weight of 495.03 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID167326481
Molecular FormulaC26H31ClN6O2
Molecular Weight495.03 g/mol
Exact Mass494.22
IUPAC Name(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
SMILESCc1c(Nc2ncc3cc(Cl)c(C4CCN(C5COC[C@@H]5O)CC4)cc3n2)cnn1C12CC(C1)C2
InChIInChI=1S/C26H31ClN6O2/c1-15-22(12-29-33(15)26-8-16(9-26)10-26)31-25-28-11-18-6-20(27)19(7-21(18)30-25)17-2-4-32(5-3-17)23-13-35-14-24(23)34/h6-7,11-12,16-17,23-24,34H,2-5,8-10,13-14H2,1H3,(H,28,30,31)/t16?,23?,24-,26?/m0/s1
InChIKeyYLBQJFVQRNCSKB-BQDAKPTESA-N
XLogP3.98
TPSA88.33 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.03
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (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 with MolForge

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Related Compounds

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
(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
(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-[(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
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
CID 156730761
CID 156730761
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 (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1c(Nc2ncc3cc(Cl)c(C4CCN(C5COC[C@@H]5O)CC4)cc3n2)cnn1C12CC(C1)C2.
What is the InChIKey of (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?
The InChIKey is YLBQJFVQRNCSKB-BQDAKPTESA-N. The full InChI is InChI=1S/C26H31ClN6O2/c1-15-22(12-29-33(15)26-8-16(9-26)10-26)31-25-28-11-18-6-20(27)19(7-21(18)30-25)17-2-4-32(5-3-17)23-13-35-14-24(23)34/h6-7,11-12,16-17,23-24,34H,2-5,8-10,13-14H2,1H3,(H,28,30,31)/t16?,23?,24-,26?/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 495.03 g/mol, XLogP of 3.98, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 167326481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).