4-[4-[2-[(3-tert-butyl-1-methylpyrazol-5-yl)amino]-6-chloroquinazolin-7-yl]-3-fluoropiperidin-1-yl]-4-methyloxolan-3-ol

C26H34ClFN6O2 — CID 167326729

IUPAC4-[4-[2-[(3-tert-butyl-1-methylpyrazol-5-yl)amino]-6-chloroquinazolin-7-yl]-3-fluoropiperidin-1-yl]-4-methyloxolan-3-ol
SMILESCn1nc(C(C)(C)C)cc1Nc1ncc2cc(Cl)c(C3CCN(C4(C)COCC4O)CC3F)cc2n1
InChIInChI=1S/C26H34ClFN6O2/c1-25(2,3)21-10-23(33(5)32-21)31-24-29-11-15-8-18(27)17(9-20(15)30-24)16-6-7-34(12-19(16)28)26(4)14-36-13-22(26)35/h8-11,16,19,22,35H,6-7,12-14H2,1-5H3,(H,29,30,31)
InChIKeyXJXIWVDACCMKQA-UHFFFAOYSA-N
MW517.05 g/mol
LogP4.34
Rot. Bonds4

About 4-[4-[2-[(3-tert-butyl-1-methylpyrazol-5-yl)amino]-6-chloroquinazolin-7-yl]-3-fluoropiperidin-1-yl]-4-methyloxolan-3-ol

4-[4-[2-[(3-tert-butyl-1-methylpyrazol-5-yl)amino]-6-chloroquinazolin-7-yl]-3-fluoropiperidin-1-yl]-4-methyloxolan-3-ol (PubChem CID 167326729) has the molecular formula C26H34ClFN6O2 and a molecular weight of 517.05 g/mol. Its IUPAC name is 4-[4-[2-[(3-tert-butyl-1-methylpyrazol-5-yl)amino]-6-chloroquinazolin-7-yl]-3-fluoropiperidin-1-yl]-4-methyloxolan-3-ol.

Molecular Properties

Compound Name4-[4-[2-[(3-tert-butyl-1-methylpyrazol-5-yl)amino]-6-chloroquinazolin-7-yl]-3-fluoropiperidin-1-yl]-4-methyloxolan-3-ol
PubChem CID167326729
Molecular FormulaC26H34ClFN6O2
Molecular Weight517.05 g/mol
Exact Mass516.24
IUPAC Name4-[4-[2-[(3-tert-butyl-1-methylpyrazol-5-yl)amino]-6-chloroquinazolin-7-yl]-3-fluoropiperidin-1-yl]-4-methyloxolan-3-ol
SMILESCn1nc(C(C)(C)C)cc1Nc1ncc2cc(Cl)c(C3CCN(C4(C)COCC4O)CC3F)cc2n1
InChIInChI=1S/C26H34ClFN6O2/c1-25(2,3)21-10-23(33(5)32-21)31-24-29-11-15-8-18(27)17(9-20(15)30-24)16-6-7-34(12-19(16)28)26(4)14-36-13-22(26)35/h8-11,16,19,22,35H,6-7,12-14H2,1-5H3,(H,29,30,31)
InChIKeyXJXIWVDACCMKQA-UHFFFAOYSA-N
XLogP4.34
TPSA88.33 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.05
LogP ≤ 54.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 4-[4-[2-[(3-tert-butyl-1-methylpyrazol-5-yl)amino]-6-chloroquinazolin-7-yl]-3-fluoropiperidin-1-yl]-4-methyloxolan-3-ol with MolForge

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Related Compounds

(3S,4S)-4-[4-[6-chloro-2-[[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]amino]quinazolin-7-yl]piperidin-1-yl]-4-methyloxolan-3-ol
CID 175881567
(3S,4S)-4-[4-[2-[(3-tert-butyl-1-methylpyrazol-5-yl)amino]-6-methylquinazolin-7-yl]piperidin-1-yl]-4-methyloxolan-3-ol
CID 175881591
4-[4-[6-chloro-2-[(3-chloro-1-methylpyrazol-5-yl)amino]quinazolin-7-yl]piperidin-1-yl]-4-methyloxolan-3-ol
CID 156730575
4-[4-[6-chloro-2-[(1,5-dimethylpyrazol-4-yl)amino]quinazolin-7-yl]piperidin-1-yl]-4-methyloxolan-3-ol
CID 167326767
(3R,4R)-4-[4-[2-[(2,5-dimethylpyrazol-3-yl)amino]-6-methylquinazolin-7-yl]piperidin-1-yl]-4-methyloxolan-3-ol
CID 167326584
(2R)-N-[7-chloro-6-[(3R,4R)-3-fluoro-1-(4-hydroxy-3-methyloxolan-3-yl)piperidin-4-yl]isoquinolin-3-yl]-6-oxaspiro[2.5]octane-2-carboxamide
CID 172536842
N-[7-chloro-6-[3-fluoro-1-(4-hydroxy-3-methyloxolan-3-yl)piperidin-4-yl]isoquinolin-3-yl]-6-oxaspiro[2.5]octane-2-carboxamide
CID 172536574
CID 156730761
CID 156730761
(4R)-4-[4-(2,6-dichloroquinazolin-7-yl)piperidin-1-yl]-4-methyloxolan-3-ol
CID 167326612
(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
(4R)-4-[4-[6-chloro-2-[[1-cyclopropyl-5-(difluoromethyl)pyrazol-4-yl]amino]quinazolin-7-yl]piperazin-1-yl]-4-methyloxolan-3-ol
CID 162748023
4-[4-[2-[(1-cyclopropyl-5-methylpyrazol-4-yl)amino]-6-(trifluoromethyl)quinazolin-7-yl]piperidin-1-yl]-4-methyloxolan-3-ol
CID 156730857

Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-[(3-tert-butyl-1-methylpyrazol-5-yl)amino]-6-chloroquinazolin-7-yl]-3-fluoropiperidin-1-yl]-4-methyloxolan-3-ol?
The IUPAC name of 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) is 4-[4-[2-[(3-tert-butyl-1-methylpyrazol-5-yl)amino]-6-chloroquinazolin-7-yl]-3-fluoropiperidin-1-yl]-4-methyloxolan-3-ol.
What is the SMILES notation for 4-[4-[2-[(3-tert-butyl-1-methylpyrazol-5-yl)amino]-6-chloroquinazolin-7-yl]-3-fluoropiperidin-1-yl]-4-methyloxolan-3-ol?
The canonical SMILES for 4-[4-[2-[(3-tert-butyl-1-methylpyrazol-5-yl)amino]-6-chloroquinazolin-7-yl]-3-fluoropiperidin-1-yl]-4-methyloxolan-3-ol is Cn1nc(C(C)(C)C)cc1Nc1ncc2cc(Cl)c(C3CCN(C4(C)COCC4O)CC3F)cc2n1.
What is the InChIKey of 4-[4-[2-[(3-tert-butyl-1-methylpyrazol-5-yl)amino]-6-chloroquinazolin-7-yl]-3-fluoropiperidin-1-yl]-4-methyloxolan-3-ol?
The InChIKey is XJXIWVDACCMKQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34ClFN6O2/c1-25(2,3)21-10-23(33(5)32-21)31-24-29-11-15-8-18(27)17(9-20(15)30-24)16-6-7-34(12-19(16)28)26(4)14-36-13-22(26)35/h8-11,16,19,22,35H,6-7,12-14H2,1-5H3,(H,29,30,31).
What are the key properties of 4-[4-[2-[(3-tert-butyl-1-methylpyrazol-5-yl)amino]-6-chloroquinazolin-7-yl]-3-fluoropiperidin-1-yl]-4-methyloxolan-3-ol?
4-[4-[2-[(3-tert-butyl-1-methylpyrazol-5-yl)amino]-6-chloroquinazolin-7-yl]-3-fluoropiperidin-1-yl]-4-methyloxolan-3-ol has a molecular weight of 517.05 g/mol, XLogP of 4.34, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-[(3-tert-butyl-1-methylpyrazol-5-yl)amino]-6-chloroquinazolin-7-yl]-3-fluoropiperidin-1-yl]-4-methyloxolan-3-ol is sourced from PubChem (CID 167326729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).