cis-(1R,2S)-2-[[2-(cyclobutylamino)-7-(1H-pyrazol-5-yl)quinolin-4-yl]amino]cyclohexan-1-ol

C22H27N5O — CID 137417942

IUPACcis-(1R,2S)-2-[[2-(cyclobutylamino)-7-(1H-pyrazol-5-yl)quinolin-4-yl]amino]cyclohexan-1-ol
SMILESO[C@@H]1CCCC[C@@H]1Nc1cc(NC2CCC2)nc2cc(-c3ccn[nH]3)ccc12
InChIInChI=1S/C22H27N5O/c28-21-7-2-1-6-18(21)25-20-13-22(24-15-4-3-5-15)26-19-12-14(8-9-16(19)20)17-10-11-23-27-17/h8-13,15,18,21,28H,1-7H2,(H,23,27)(H2,24,25,26)/t18-,21+/m0/s1
InChIKeyDXXAOZPQIAWVKF-GHTZIAJQSA-N
MW377.49 g/mol
LogP4.30
Rot. Bonds5

About cis-(1R,2S)-2-[[2-(cyclobutylamino)-7-(1H-pyrazol-5-yl)quinolin-4-yl]amino]cyclohexan-1-ol

cis-(1R,2S)-2-[[2-(cyclobutylamino)-7-(1H-pyrazol-5-yl)quinolin-4-yl]amino]cyclohexan-1-ol (PubChem CID 137417942) has the molecular formula C22H27N5O and a molecular weight of 377.49 g/mol. Its IUPAC name is cis-(1R,2S)-2-[[2-(cyclobutylamino)-7-(1H-pyrazol-5-yl)quinolin-4-yl]amino]cyclohexan-1-ol.

Molecular Properties

Compound Namecis-(1R,2S)-2-[[2-(cyclobutylamino)-7-(1H-pyrazol-5-yl)quinolin-4-yl]amino]cyclohexan-1-ol
PubChem CID137417942
Molecular FormulaC22H27N5O
Molecular Weight377.49 g/mol
Exact Mass377.22
IUPAC Namecis-(1R,2S)-2-[[2-(cyclobutylamino)-7-(1H-pyrazol-5-yl)quinolin-4-yl]amino]cyclohexan-1-ol
SMILESO[C@@H]1CCCC[C@@H]1Nc1cc(NC2CCC2)nc2cc(-c3ccn[nH]3)ccc12
InChIInChI=1S/C22H27N5O/c28-21-7-2-1-6-18(21)25-20-13-22(24-15-4-3-5-15)26-19-12-14(8-9-16(19)20)17-10-11-23-27-17/h8-13,15,18,21,28H,1-7H2,(H,23,27)(H2,24,25,26)/t18-,21+/m0/s1
InChIKeyDXXAOZPQIAWVKF-GHTZIAJQSA-N
XLogP4.30
TPSA85.86 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.49
LogP ≤ 54.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of cis-(1R,2S)-2-[[2-(cyclobutylamino)-7-(1H-pyrazol-5-yl)quinolin-4-yl]amino]cyclohexan-1-ol?
The IUPAC name of cis-(1R,2S)-2-[[2-(cyclobutylamino)-7-(1H-pyrazol-5-yl)quinolin-4-yl]amino]cyclohexan-1-ol (CID 137417942) is cis-(1R,2S)-2-[[2-(cyclobutylamino)-7-(1H-pyrazol-5-yl)quinolin-4-yl]amino]cyclohexan-1-ol.
What is the SMILES notation for cis-(1R,2S)-2-[[2-(cyclobutylamino)-7-(1H-pyrazol-5-yl)quinolin-4-yl]amino]cyclohexan-1-ol?
The canonical SMILES for cis-(1R,2S)-2-[[2-(cyclobutylamino)-7-(1H-pyrazol-5-yl)quinolin-4-yl]amino]cyclohexan-1-ol is O[C@@H]1CCCC[C@@H]1Nc1cc(NC2CCC2)nc2cc(-c3ccn[nH]3)ccc12.
What is the InChIKey of cis-(1R,2S)-2-[[2-(cyclobutylamino)-7-(1H-pyrazol-5-yl)quinolin-4-yl]amino]cyclohexan-1-ol?
The InChIKey is DXXAOZPQIAWVKF-GHTZIAJQSA-N. The full InChI is InChI=1S/C22H27N5O/c28-21-7-2-1-6-18(21)25-20-13-22(24-15-4-3-5-15)26-19-12-14(8-9-16(19)20)17-10-11-23-27-17/h8-13,15,18,21,28H,1-7H2,(H,23,27)(H2,24,25,26)/t18-,21+/m0/s1.
What are the key properties of cis-(1R,2S)-2-[[2-(cyclobutylamino)-7-(1H-pyrazol-5-yl)quinolin-4-yl]amino]cyclohexan-1-ol?
cis-(1R,2S)-2-[[2-(cyclobutylamino)-7-(1H-pyrazol-5-yl)quinolin-4-yl]amino]cyclohexan-1-ol has a molecular weight of 377.49 g/mol, XLogP of 4.30, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,2S)-2-[[2-(cyclobutylamino)-7-(1H-pyrazol-5-yl)quinolin-4-yl]amino]cyclohexan-1-ol is sourced from PubChem (CID 137417942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).