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

C24H28Cl2N6O2 — CID 156730834

IUPAC(3S,4S)-4-[4-[6-chloro-2-[(5-chloro-1-cyclopropylpyrazol-4-yl)amino]quinazolin-7-yl]piperidin-1-yl]-4-methyloxolan-3-ol
SMILESC[C@]1(N2CCC(c3cc4nc(Nc5cnn(C6CC6)c5Cl)ncc4cc3Cl)CC2)COC[C@H]1O
InChIInChI=1S/C24H28Cl2N6O2/c1-24(13-34-12-21(24)33)31-6-4-14(5-7-31)17-9-19-15(8-18(17)25)10-27-23(29-19)30-20-11-28-32(22(20)26)16-2-3-16/h8-11,14,16,21,33H,2-7,12-13H2,1H3,(H,27,29,30)/t21-,24+/m1/s1
InChIKeySIPCITPPWQXLAI-QPPBQGQZSA-N
MW503.43 g/mol
LogP4.54
Rot. Bonds5

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

(3S,4S)-4-[4-[6-chloro-2-[(5-chloro-1-cyclopropylpyrazol-4-yl)amino]quinazolin-7-yl]piperidin-1-yl]-4-methyloxolan-3-ol (PubChem CID 156730834) has the molecular formula C24H28Cl2N6O2 and a molecular weight of 503.43 g/mol. Its IUPAC name is (3S,4S)-4-[4-[6-chloro-2-[(5-chloro-1-cyclopropylpyrazol-4-yl)amino]quinazolin-7-yl]piperidin-1-yl]-4-methyloxolan-3-ol.

Molecular Properties

Compound Name(3S,4S)-4-[4-[6-chloro-2-[(5-chloro-1-cyclopropylpyrazol-4-yl)amino]quinazolin-7-yl]piperidin-1-yl]-4-methyloxolan-3-ol
PubChem CID156730834
Molecular FormulaC24H28Cl2N6O2
Molecular Weight503.43 g/mol
Exact Mass502.17
IUPAC Name(3S,4S)-4-[4-[6-chloro-2-[(5-chloro-1-cyclopropylpyrazol-4-yl)amino]quinazolin-7-yl]piperidin-1-yl]-4-methyloxolan-3-ol
SMILESC[C@]1(N2CCC(c3cc4nc(Nc5cnn(C6CC6)c5Cl)ncc4cc3Cl)CC2)COC[C@H]1O
InChIInChI=1S/C24H28Cl2N6O2/c1-24(13-34-12-21(24)33)31-6-4-14(5-7-31)17-9-19-15(8-18(17)25)10-27-23(29-19)30-20-11-28-32(22(20)26)16-2-3-16/h8-11,14,16,21,33H,2-7,12-13H2,1H3,(H,27,29,30)/t21-,24+/m1/s1
InChIKeySIPCITPPWQXLAI-QPPBQGQZSA-N
XLogP4.54
TPSA88.33 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.43
LogP ≤ 54.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

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Related Compounds

CID 156730761
CID 156730761
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
4-[4-[2-[(1-cyclopropyl-5-methylpyrazol-4-yl)amino]-6-(trifluoromethyl)quinazolin-7-yl]piperidin-1-yl]-4-methyloxolan-3-ol
CID 156730857
(4R)-4-[4-(2,6-dichloroquinazolin-7-yl)piperidin-1-yl]-4-methyloxolan-3-ol
CID 167326612
(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
(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
(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
4-[4-[2-[[5-chloro-1-(2,2-difluorocyclopropyl)pyrazol-4-yl]amino]-6-methylquinazolin-7-yl]piperazin-1-yl]-4-methyloxolan-3-ol
CID 162747777
(3R,4R)-4-[4-[2-[(2,5-dimethylpyrazol-3-yl)amino]-6-methylquinazolin-7-yl]piperidin-1-yl]-4-methyloxolan-3-ol
CID 167326584
1-[7-chloro-6-[1-(4-hydroxy-3-methyloxolan-3-yl)piperidin-4-yl]isoquinolin-3-yl]-3-oxabicyclo[3.1.0]hexane-6-carboxamide
CID 175855961
(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

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-4-[4-[6-chloro-2-[(5-chloro-1-cyclopropylpyrazol-4-yl)amino]quinazolin-7-yl]piperidin-1-yl]-4-methyloxolan-3-ol?
The IUPAC name of (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) is (3S,4S)-4-[4-[6-chloro-2-[(5-chloro-1-cyclopropylpyrazol-4-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-[(5-chloro-1-cyclopropylpyrazol-4-yl)amino]quinazolin-7-yl]piperidin-1-yl]-4-methyloxolan-3-ol?
The canonical SMILES for (3S,4S)-4-[4-[6-chloro-2-[(5-chloro-1-cyclopropylpyrazol-4-yl)amino]quinazolin-7-yl]piperidin-1-yl]-4-methyloxolan-3-ol is C[C@]1(N2CCC(c3cc4nc(Nc5cnn(C6CC6)c5Cl)ncc4cc3Cl)CC2)COC[C@H]1O.
What is the InChIKey of (3S,4S)-4-[4-[6-chloro-2-[(5-chloro-1-cyclopropylpyrazol-4-yl)amino]quinazolin-7-yl]piperidin-1-yl]-4-methyloxolan-3-ol?
The InChIKey is SIPCITPPWQXLAI-QPPBQGQZSA-N. The full InChI is InChI=1S/C24H28Cl2N6O2/c1-24(13-34-12-21(24)33)31-6-4-14(5-7-31)17-9-19-15(8-18(17)25)10-27-23(29-19)30-20-11-28-32(22(20)26)16-2-3-16/h8-11,14,16,21,33H,2-7,12-13H2,1H3,(H,27,29,30)/t21-,24+/m1/s1.
What are the key properties of (3S,4S)-4-[4-[6-chloro-2-[(5-chloro-1-cyclopropylpyrazol-4-yl)amino]quinazolin-7-yl]piperidin-1-yl]-4-methyloxolan-3-ol?
(3S,4S)-4-[4-[6-chloro-2-[(5-chloro-1-cyclopropylpyrazol-4-yl)amino]quinazolin-7-yl]piperidin-1-yl]-4-methyloxolan-3-ol has a molecular weight of 503.43 g/mol, XLogP of 4.54, 5 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-[(5-chloro-1-cyclopropylpyrazol-4-yl)amino]quinazolin-7-yl]piperidin-1-yl]-4-methyloxolan-3-ol is sourced from PubChem (CID 156730834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).