(3S,4S)-4-[4-[6-chloro-2-[(5-chloro-1H-pyrazol-4-yl)amino]quinazolin-7-yl]piperidin-1-yl]oxolan-3-ol

C20H22Cl2N6O2 — CID 156730652

IUPAC(3S,4S)-4-[4-[6-chloro-2-[(5-chloro-1H-pyrazol-4-yl)amino]quinazolin-7-yl]piperidin-1-yl]oxolan-3-ol
SMILESO[C@@H]1COC[C@@H]1N1CCC(c2cc3nc(Nc4cn[nH]c4Cl)ncc3cc2Cl)CC1
InChIInChI=1S/C20H22Cl2N6O2/c21-14-5-12-7-23-20(26-16-8-24-27-19(16)22)25-15(12)6-13(14)11-1-3-28(4-2-11)17-9-30-10-18(17)29/h5-8,11,17-18,29H,1-4,9-10H2,(H,24,27)(H,23,25,26)/t17-,18+/m0/s1
InChIKeyCMNMAQRKOLZAIY-ZWKOTPCHSA-N
MW449.34 g/mol
LogP3.34
Rot. Bonds4

About (3S,4S)-4-[4-[6-chloro-2-[(5-chloro-1H-pyrazol-4-yl)amino]quinazolin-7-yl]piperidin-1-yl]oxolan-3-ol

(3S,4S)-4-[4-[6-chloro-2-[(5-chloro-1H-pyrazol-4-yl)amino]quinazolin-7-yl]piperidin-1-yl]oxolan-3-ol (PubChem CID 156730652) has the molecular formula C20H22Cl2N6O2 and a molecular weight of 449.34 g/mol. Its IUPAC name is (3S,4S)-4-[4-[6-chloro-2-[(5-chloro-1H-pyrazol-4-yl)amino]quinazolin-7-yl]piperidin-1-yl]oxolan-3-ol.

Molecular Properties

Compound Name(3S,4S)-4-[4-[6-chloro-2-[(5-chloro-1H-pyrazol-4-yl)amino]quinazolin-7-yl]piperidin-1-yl]oxolan-3-ol
PubChem CID156730652
Molecular FormulaC20H22Cl2N6O2
Molecular Weight449.34 g/mol
Exact Mass448.12
IUPAC Name(3S,4S)-4-[4-[6-chloro-2-[(5-chloro-1H-pyrazol-4-yl)amino]quinazolin-7-yl]piperidin-1-yl]oxolan-3-ol
SMILESO[C@@H]1COC[C@@H]1N1CCC(c2cc3nc(Nc4cn[nH]c4Cl)ncc3cc2Cl)CC1
InChIInChI=1S/C20H22Cl2N6O2/c21-14-5-12-7-23-20(26-16-8-24-27-19(16)22)25-15(12)6-13(14)11-1-3-28(4-2-11)17-9-30-10-18(17)29/h5-8,11,17-18,29H,1-4,9-10H2,(H,24,27)(H,23,25,26)/t17-,18+/m0/s1
InChIKeyCMNMAQRKOLZAIY-ZWKOTPCHSA-N
XLogP3.34
TPSA99.19 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.34
LogP ≤ 53.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (3S,4S)-4-[4-[6-chloro-2-[(5-chloro-1H-pyrazol-4-yl)amino]quinazolin-7-yl]piperidin-1-yl]oxolan-3-ol with MolForge

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Related Compounds

6-chloro-N-(5-chloro-1H-pyrazol-4-yl)-7-cyclopropylquinazolin-2-amine
CID 156730745
(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
(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-[7-chloro-6-[1-[(3R,4R)-4-hydroxyoxolan-3-yl]piperidin-4-yl]isoquinolin-3-yl]cyclopropanecarboxamide
CID 172536526
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-[(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
(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
6-chloro-N-(5-methyl-1-propylpyrazol-4-yl)-7-[1-(oxolan-3-yl)piperidin-4-yl]quinazolin-2-amine
CID 156730602
4-[4-[6-chloro-2-[(1,5-dimethylpyrazol-4-yl)amino]quinazolin-7-yl]piperidin-1-yl]-4-methyloxolan-3-ol
CID 167326767
4-[4-[6-chloro-2-[(3-chloro-1-methylpyrazol-5-yl)amino]quinazolin-7-yl]piperidin-1-yl]-4-methyloxolan-3-ol
CID 156730575

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-4-[4-[6-chloro-2-[(5-chloro-1H-pyrazol-4-yl)amino]quinazolin-7-yl]piperidin-1-yl]oxolan-3-ol?
The IUPAC name of (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) is (3S,4S)-4-[4-[6-chloro-2-[(5-chloro-1H-pyrazol-4-yl)amino]quinazolin-7-yl]piperidin-1-yl]oxolan-3-ol.
What is the SMILES notation for (3S,4S)-4-[4-[6-chloro-2-[(5-chloro-1H-pyrazol-4-yl)amino]quinazolin-7-yl]piperidin-1-yl]oxolan-3-ol?
The canonical SMILES for (3S,4S)-4-[4-[6-chloro-2-[(5-chloro-1H-pyrazol-4-yl)amino]quinazolin-7-yl]piperidin-1-yl]oxolan-3-ol is O[C@@H]1COC[C@@H]1N1CCC(c2cc3nc(Nc4cn[nH]c4Cl)ncc3cc2Cl)CC1.
What is the InChIKey of (3S,4S)-4-[4-[6-chloro-2-[(5-chloro-1H-pyrazol-4-yl)amino]quinazolin-7-yl]piperidin-1-yl]oxolan-3-ol?
The InChIKey is CMNMAQRKOLZAIY-ZWKOTPCHSA-N. The full InChI is InChI=1S/C20H22Cl2N6O2/c21-14-5-12-7-23-20(26-16-8-24-27-19(16)22)25-15(12)6-13(14)11-1-3-28(4-2-11)17-9-30-10-18(17)29/h5-8,11,17-18,29H,1-4,9-10H2,(H,24,27)(H,23,25,26)/t17-,18+/m0/s1.
What are the key properties of (3S,4S)-4-[4-[6-chloro-2-[(5-chloro-1H-pyrazol-4-yl)amino]quinazolin-7-yl]piperidin-1-yl]oxolan-3-ol?
(3S,4S)-4-[4-[6-chloro-2-[(5-chloro-1H-pyrazol-4-yl)amino]quinazolin-7-yl]piperidin-1-yl]oxolan-3-ol has a molecular weight of 449.34 g/mol, XLogP of 3.34, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-4-[4-[6-chloro-2-[(5-chloro-1H-pyrazol-4-yl)amino]quinazolin-7-yl]piperidin-1-yl]oxolan-3-ol is sourced from PubChem (CID 156730652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).