(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

C24H26ClF3N6O2 — CID 167326793

IUPAC(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
SMILESCc1c(Nc2ncc3cc(Cl)c([C@@H]4CCN([C@@H]5COC[C@@H]5O)C[C@H]4F)cc3n2)cnn1C1CC1(F)F
InChIInChI=1S/C24H26ClF3N6O2/c1-12-19(8-30-34(12)22-6-24(22,27)28)32-23-29-7-13-4-16(25)15(5-18(13)31-23)14-2-3-33(9-17(14)26)20-10-36-11-21(20)35/h4-5,7-8,14,17,20-22,35H,2-3,6,9-11H2,1H3,(H,29,31,32)/t14-,17+,20+,21-,22?/m0/s1
InChIKeyZQRBHHTVGRAUIM-FNWANYJWSA-N
MW522.96 g/mol
LogP4.00
Rot. Bonds5

About (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

(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 (PubChem CID 167326793) has the molecular formula C24H26ClF3N6O2 and a molecular weight of 522.96 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID167326793
Molecular FormulaC24H26ClF3N6O2
Molecular Weight522.96 g/mol
Exact Mass522.18
IUPAC Name(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
SMILESCc1c(Nc2ncc3cc(Cl)c([C@@H]4CCN([C@@H]5COC[C@@H]5O)C[C@H]4F)cc3n2)cnn1C1CC1(F)F
InChIInChI=1S/C24H26ClF3N6O2/c1-12-19(8-30-34(12)22-6-24(22,27)28)32-23-29-7-13-4-16(25)15(5-18(13)31-23)14-2-3-33(9-17(14)26)20-10-36-11-21(20)35/h4-5,7-8,14,17,20-22,35H,2-3,6,9-11H2,1H3,(H,29,31,32)/t14-,17+,20+,21-,22?/m0/s1
InChIKeyZQRBHHTVGRAUIM-FNWANYJWSA-N
XLogP4.00
TPSA88.33 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.96
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (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 with MolForge

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Launch Full Analysis

Related Compounds

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
(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
N-[5-chloro-1-(2,2-difluorocyclopropyl)pyrazol-4-yl]-7-[3-fluoro-1-(oxolan-3-yl)piperidin-4-yl]-6-methylquinazolin-2-amine
CID 156730569
(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
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
6-chloro-N-(5-chloro-1-cyclopropylpyrazol-4-yl)-7-[(3R,4R)-1-(1,1-dioxothietan-3-yl)-3-fluoropiperidin-4-yl]quinazolin-2-amine
CID 167326753
N-[5-chloro-1-(2,2-difluorocyclopropyl)pyrazol-4-yl]-7-[3-fluoro-1-(3-methyloxolan-3-yl)piperidin-4-yl]-6-methylquinazolin-2-amine
CID 156730699
(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
4-[4-[2-[(3-tert-butyl-1-methylpyrazol-5-yl)amino]-6-chloroquinazolin-7-yl]-3-fluoropiperidin-1-yl]-4-methyloxolan-3-ol
CID 167326729
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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1c(Nc2ncc3cc(Cl)c([C@@H]4CCN([C@@H]5COC[C@@H]5O)C[C@H]4F)cc3n2)cnn1C1CC1(F)F.
What is the InChIKey of (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?
The InChIKey is ZQRBHHTVGRAUIM-FNWANYJWSA-N. The full InChI is InChI=1S/C24H26ClF3N6O2/c1-12-19(8-30-34(12)22-6-24(22,27)28)32-23-29-7-13-4-16(25)15(5-18(13)31-23)14-2-3-33(9-17(14)26)20-10-36-11-21(20)35/h4-5,7-8,14,17,20-22,35H,2-3,6,9-11H2,1H3,(H,29,31,32)/t14-,17+,20+,21-,22?/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 522.96 g/mol, XLogP of 4.00, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 167326793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).