2-[5-[3-chloro-4-[[(1S)-1-[1-(1-methylpyrazol-4-yl)sulfonylpiperidin-3-yl]ethyl]amino]quinolin-6-yl]pyrimidin-2-yl]propan-2-ol

C27H32ClN7O3S — CID 126531354

IUPAC2-[5-[3-chloro-4-[[(1S)-1-[1-(1-methylpyrazol-4-yl)sulfonylpiperidin-3-yl]ethyl]amino]quinolin-6-yl]pyrimidin-2-yl]propan-2-ol
SMILESC[C@H](Nc1c(Cl)cnc2ccc(-c3cnc(C(C)(C)O)nc3)cc12)C1CCCN(S(=O)(=O)c2cnn(C)c2)C1
InChIInChI=1S/C27H32ClN7O3S/c1-17(19-6-5-9-35(15-19)39(37,38)21-13-32-34(4)16-21)33-25-22-10-18(7-8-24(22)29-14-23(25)28)20-11-30-26(31-12-20)27(2,3)36/h7-8,10-14,16-17,19,36H,5-6,9,15H2,1-4H3,(H,29,33)/t17-,19?/m0/s1
InChIKeyVXVIGOSEKUSWON-KKFHFHRHSA-N
MW570.12 g/mol
LogP4.21
Rot. Bonds7

About 2-[5-[3-chloro-4-[[(1S)-1-[1-(1-methylpyrazol-4-yl)sulfonylpiperidin-3-yl]ethyl]amino]quinolin-6-yl]pyrimidin-2-yl]propan-2-ol

2-[5-[3-chloro-4-[[(1S)-1-[1-(1-methylpyrazol-4-yl)sulfonylpiperidin-3-yl]ethyl]amino]quinolin-6-yl]pyrimidin-2-yl]propan-2-ol (PubChem CID 126531354) has the molecular formula C27H32ClN7O3S and a molecular weight of 570.12 g/mol. Its IUPAC name is 2-[5-[3-chloro-4-[[(1S)-1-[1-(1-methylpyrazol-4-yl)sulfonylpiperidin-3-yl]ethyl]amino]quinolin-6-yl]pyrimidin-2-yl]propan-2-ol.

Molecular Properties

Compound Name2-[5-[3-chloro-4-[[(1S)-1-[1-(1-methylpyrazol-4-yl)sulfonylpiperidin-3-yl]ethyl]amino]quinolin-6-yl]pyrimidin-2-yl]propan-2-ol
PubChem CID126531354
Molecular FormulaC27H32ClN7O3S
Molecular Weight570.12 g/mol
Exact Mass569.20
IUPAC Name2-[5-[3-chloro-4-[[(1S)-1-[1-(1-methylpyrazol-4-yl)sulfonylpiperidin-3-yl]ethyl]amino]quinolin-6-yl]pyrimidin-2-yl]propan-2-ol
SMILESC[C@H](Nc1c(Cl)cnc2ccc(-c3cnc(C(C)(C)O)nc3)cc12)C1CCCN(S(=O)(=O)c2cnn(C)c2)C1
InChIInChI=1S/C27H32ClN7O3S/c1-17(19-6-5-9-35(15-19)39(37,38)21-13-32-34(4)16-21)33-25-22-10-18(7-8-24(22)29-14-23(25)28)20-11-30-26(31-12-20)27(2,3)36/h7-8,10-14,16-17,19,36H,5-6,9,15H2,1-4H3,(H,29,33)/t17-,19?/m0/s1
InChIKeyVXVIGOSEKUSWON-KKFHFHRHSA-N
XLogP4.21
TPSA126.13 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.12
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 2-[5-[3-chloro-4-[[(1S)-1-[1-(1-methylpyrazol-4-yl)sulfonylpiperidin-3-yl]ethyl]amino]quinolin-6-yl]pyrimidin-2-yl]propan-2-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[3-[1-[[3-chloro-6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]quinolin-4-yl]amino]ethyl]piperidin-1-yl]ethanone
CID 135300174
2-[5-[3-chloro-4-[[(1R)-1-chloroethyl]amino]quinolin-6-yl]pyrimidin-2-yl]propan-2-ol
CID 145244491
N-[1-[1-(1-methylpyrazol-4-yl)sulfonylpiperidin-3-yl]ethyl]propan-1-amine
CID 63853142
1-[1-(1-methylpyrazol-4-yl)sulfonylpiperidin-3-yl]ethanamine
CID 63853842
(1S)-1-[(3S)-1-(1-methylpyrazol-4-yl)sulfonylpiperidin-3-yl]ethanamine
CID 124553890
tert-butyl 4-[3-[(1R)-1-[[3-chloro-6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]quinolin-4-yl]amino]ethyl]-4-fluorophenyl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 135296943
3-[3-[1-[[3-chloro-6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]quinolin-4-yl]amino]ethyl]-4-fluorophenyl]sulfonylpropanoic acid
CID 126531535
4-(azetidin-1-ylsulfonyl)-1-methylpyrazole
CID 141430347
N-methyl-1-(1-methylpyrazol-4-yl)sulfonylpyrrolidin-3-amine
CID 115300352
(3S)-N-[3-(4-chlorophenyl)propyl]-1-(1-methylpyrazol-4-yl)sulfonylpiperidine-3-carboxamide
CID 51587994
2-[1-(1-methylpyrazol-4-yl)sulfonylpiperidin-3-yl]acetic acid
CID 55105621
4-[5-[3-chloro-4-[1-(2-fluorophenyl)ethylamino]quinolin-6-yl]pyrimidin-2-yl]-4-hydroxycyclohexan-1-one
CID 126531098

Frequently Asked Questions

What is the IUPAC name of 2-[5-[3-chloro-4-[[(1S)-1-[1-(1-methylpyrazol-4-yl)sulfonylpiperidin-3-yl]ethyl]amino]quinolin-6-yl]pyrimidin-2-yl]propan-2-ol?
The IUPAC name of 2-[5-[3-chloro-4-[[(1S)-1-[1-(1-methylpyrazol-4-yl)sulfonylpiperidin-3-yl]ethyl]amino]quinolin-6-yl]pyrimidin-2-yl]propan-2-ol (CID 126531354) is 2-[5-[3-chloro-4-[[(1S)-1-[1-(1-methylpyrazol-4-yl)sulfonylpiperidin-3-yl]ethyl]amino]quinolin-6-yl]pyrimidin-2-yl]propan-2-ol.
What is the SMILES notation for 2-[5-[3-chloro-4-[[(1S)-1-[1-(1-methylpyrazol-4-yl)sulfonylpiperidin-3-yl]ethyl]amino]quinolin-6-yl]pyrimidin-2-yl]propan-2-ol?
The canonical SMILES for 2-[5-[3-chloro-4-[[(1S)-1-[1-(1-methylpyrazol-4-yl)sulfonylpiperidin-3-yl]ethyl]amino]quinolin-6-yl]pyrimidin-2-yl]propan-2-ol is C[C@H](Nc1c(Cl)cnc2ccc(-c3cnc(C(C)(C)O)nc3)cc12)C1CCCN(S(=O)(=O)c2cnn(C)c2)C1.
What is the InChIKey of 2-[5-[3-chloro-4-[[(1S)-1-[1-(1-methylpyrazol-4-yl)sulfonylpiperidin-3-yl]ethyl]amino]quinolin-6-yl]pyrimidin-2-yl]propan-2-ol?
The InChIKey is VXVIGOSEKUSWON-KKFHFHRHSA-N. The full InChI is InChI=1S/C27H32ClN7O3S/c1-17(19-6-5-9-35(15-19)39(37,38)21-13-32-34(4)16-21)33-25-22-10-18(7-8-24(22)29-14-23(25)28)20-11-30-26(31-12-20)27(2,3)36/h7-8,10-14,16-17,19,36H,5-6,9,15H2,1-4H3,(H,29,33)/t17-,19?/m0/s1.
What are the key properties of 2-[5-[3-chloro-4-[[(1S)-1-[1-(1-methylpyrazol-4-yl)sulfonylpiperidin-3-yl]ethyl]amino]quinolin-6-yl]pyrimidin-2-yl]propan-2-ol?
2-[5-[3-chloro-4-[[(1S)-1-[1-(1-methylpyrazol-4-yl)sulfonylpiperidin-3-yl]ethyl]amino]quinolin-6-yl]pyrimidin-2-yl]propan-2-ol has a molecular weight of 570.12 g/mol, XLogP of 4.21, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[3-chloro-4-[[(1S)-1-[1-(1-methylpyrazol-4-yl)sulfonylpiperidin-3-yl]ethyl]amino]quinolin-6-yl]pyrimidin-2-yl]propan-2-ol is sourced from PubChem (CID 126531354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).