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

C18H21N5O — CID 137417940

IUPACtrans-(1S,2S)-2-[[2-amino-7-(1H-pyrazol-5-yl)quinolin-4-yl]amino]cyclohexan-1-ol
SMILESNc1cc(N[C@H]2CCCC[C@@H]2O)c2ccc(-c3ccn[nH]3)cc2n1
InChIInChI=1S/C18H21N5O/c19-18-10-16(21-14-3-1-2-4-17(14)24)12-6-5-11(9-15(12)22-18)13-7-8-20-23-13/h5-10,14,17,24H,1-4H2,(H,20,23)(H3,19,21,22)/t14-,17-/m0/s1
InChIKeyMNEOGTMXUXIRCQ-YOEHRIQHSA-N
MW323.40 g/mol
LogP2.92
Rot. Bonds3

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

trans-(1S,2S)-2-[[2-amino-7-(1H-pyrazol-5-yl)quinolin-4-yl]amino]cyclohexan-1-ol (PubChem CID 137417940) has the molecular formula C18H21N5O and a molecular weight of 323.40 g/mol. Its IUPAC name is trans-(1S,2S)-2-[[2-amino-7-(1H-pyrazol-5-yl)quinolin-4-yl]amino]cyclohexan-1-ol.

Molecular Properties

Compound Nametrans-(1S,2S)-2-[[2-amino-7-(1H-pyrazol-5-yl)quinolin-4-yl]amino]cyclohexan-1-ol
PubChem CID137417940
Molecular FormulaC18H21N5O
Molecular Weight323.40 g/mol
Exact Mass323.17
IUPAC Nametrans-(1S,2S)-2-[[2-amino-7-(1H-pyrazol-5-yl)quinolin-4-yl]amino]cyclohexan-1-ol
SMILESNc1cc(N[C@H]2CCCC[C@@H]2O)c2ccc(-c3ccn[nH]3)cc2n1
InChIInChI=1S/C18H21N5O/c19-18-10-16(21-14-3-1-2-4-17(14)24)12-6-5-11(9-15(12)22-18)13-7-8-20-23-13/h5-10,14,17,24H,1-4H2,(H,20,23)(H3,19,21,22)/t14-,17-/m0/s1
InChIKeyMNEOGTMXUXIRCQ-YOEHRIQHSA-N
XLogP2.92
TPSA99.85 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.40
LogP ≤ 52.92
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of trans-(1S,2S)-2-[[2-amino-7-(1H-pyrazol-5-yl)quinolin-4-yl]amino]cyclohexan-1-ol?
The IUPAC name of trans-(1S,2S)-2-[[2-amino-7-(1H-pyrazol-5-yl)quinolin-4-yl]amino]cyclohexan-1-ol (CID 137417940) is trans-(1S,2S)-2-[[2-amino-7-(1H-pyrazol-5-yl)quinolin-4-yl]amino]cyclohexan-1-ol.
What is the SMILES notation for trans-(1S,2S)-2-[[2-amino-7-(1H-pyrazol-5-yl)quinolin-4-yl]amino]cyclohexan-1-ol?
The canonical SMILES for trans-(1S,2S)-2-[[2-amino-7-(1H-pyrazol-5-yl)quinolin-4-yl]amino]cyclohexan-1-ol is Nc1cc(N[C@H]2CCCC[C@@H]2O)c2ccc(-c3ccn[nH]3)cc2n1.
What is the InChIKey of trans-(1S,2S)-2-[[2-amino-7-(1H-pyrazol-5-yl)quinolin-4-yl]amino]cyclohexan-1-ol?
The InChIKey is MNEOGTMXUXIRCQ-YOEHRIQHSA-N. The full InChI is InChI=1S/C18H21N5O/c19-18-10-16(21-14-3-1-2-4-17(14)24)12-6-5-11(9-15(12)22-18)13-7-8-20-23-13/h5-10,14,17,24H,1-4H2,(H,20,23)(H3,19,21,22)/t14-,17-/m0/s1.
What are the key properties of trans-(1S,2S)-2-[[2-amino-7-(1H-pyrazol-5-yl)quinolin-4-yl]amino]cyclohexan-1-ol?
trans-(1S,2S)-2-[[2-amino-7-(1H-pyrazol-5-yl)quinolin-4-yl]amino]cyclohexan-1-ol has a molecular weight of 323.40 g/mol, XLogP of 2.92, 3 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2S)-2-[[2-amino-7-(1H-pyrazol-5-yl)quinolin-4-yl]amino]cyclohexan-1-ol is sourced from PubChem (CID 137417940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).