(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

C23H26ClF3N6O2 — CID 175881567

IUPAC(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
SMILESCn1nc(C(F)(F)F)cc1Nc1ncc2cc(Cl)c(C3CCN([C@@]4(C)COC[C@H]4O)CC3)cc2n1
InChIInChI=1S/C23H26ClF3N6O2/c1-22(12-35-11-19(22)34)33-5-3-13(4-6-33)15-8-17-14(7-16(15)24)10-28-21(29-17)30-20-9-18(23(25,26)27)31-32(20)2/h7-10,13,19,34H,3-6,11-12H2,1-2H3,(H,28,29,30)/t19-,22+/m1/s1
InChIKeyCLSYMZCKWFCHNK-KNQAVFIVSA-N
MW510.95 g/mol
LogP4.11
Rot. Bonds4

About (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

(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 (PubChem CID 175881567) has the molecular formula C23H26ClF3N6O2 and a molecular weight of 510.95 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID175881567
Molecular FormulaC23H26ClF3N6O2
Molecular Weight510.95 g/mol
Exact Mass510.18
IUPAC Name(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
SMILESCn1nc(C(F)(F)F)cc1Nc1ncc2cc(Cl)c(C3CCN([C@@]4(C)COC[C@H]4O)CC3)cc2n1
InChIInChI=1S/C23H26ClF3N6O2/c1-22(12-35-11-19(22)34)33-5-3-13(4-6-33)15-8-17-14(7-16(15)24)10-28-21(29-17)30-20-9-18(23(25,26)27)31-32(20)2/h7-10,13,19,34H,3-6,11-12H2,1-2H3,(H,28,29,30)/t19-,22+/m1/s1
InChIKeyCLSYMZCKWFCHNK-KNQAVFIVSA-N
XLogP4.11
TPSA88.33 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.95
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (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 with MolForge

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Related Compounds

4-[4-[6-chloro-2-[(3-chloro-1-methylpyrazol-5-yl)amino]quinazolin-7-yl]piperidin-1-yl]-4-methyloxolan-3-ol
CID 156730575
(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-[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
(3R,4R)-4-[4-[2-[(2,5-dimethylpyrazol-3-yl)amino]-6-methylquinazolin-7-yl]piperidin-1-yl]-4-methyloxolan-3-ol
CID 167326584
(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
CID 156730761
CID 156730761
(4R)-4-[4-(2,6-dichloroquinazolin-7-yl)piperidin-1-yl]-4-methyloxolan-3-ol
CID 167326612
4-[4-[2-[(1-cyclopropyl-5-methylpyrazol-4-yl)amino]-6-(trifluoromethyl)quinazolin-7-yl]piperidin-1-yl]-4-methyloxolan-3-ol
CID 156730857
(3R)-4-methyl-4-[4-[6-methyl-2-[(5-methyl-1-propylpyrazol-4-yl)amino]quinazolin-7-yl]piperidin-1-yl]oxolan-3-ol
CID 156730635
trans-(1S,2S)-N-[7-chloro-6-[1-[(3R,4R)-4-hydroxy-3-methyloxolan-3-yl]piperidin-4-yl]isoquinolin-3-yl]-2-(2-fluoropropan-2-yl)cyclopropane-1-carboxamide
CID 172536838
(3R,6R)-N-[7-chloro-6-[1-[(3S,4S)-4-hydroxy-3-methyloxolan-3-yl]piperidin-4-yl]isoquinolin-3-yl]-6-(trifluoromethyl)oxane-3-carboxamide
CID 172536619

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cn1nc(C(F)(F)F)cc1Nc1ncc2cc(Cl)c(C3CCN([C@@]4(C)COC[C@H]4O)CC3)cc2n1.
What is the InChIKey of (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?
The InChIKey is CLSYMZCKWFCHNK-KNQAVFIVSA-N. The full InChI is InChI=1S/C23H26ClF3N6O2/c1-22(12-35-11-19(22)34)33-5-3-13(4-6-33)15-8-17-14(7-16(15)24)10-28-21(29-17)30-20-9-18(23(25,26)27)31-32(20)2/h7-10,13,19,34H,3-6,11-12H2,1-2H3,(H,28,29,30)/t19-,22+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 510.95 g/mol, XLogP of 4.11, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 175881567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).