[(2S)-1-[4-[(1-cyclohexylimidazol-4-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-2-yl]methanol

C20H27N7O — CID 137363834

IUPAC[(2S)-1-[4-[(1-cyclohexylimidazol-4-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-2-yl]methanol
SMILESOC[C@@H]1CCCN1c1nc(Nc2cn(C3CCCCC3)cn2)c2cccn2n1
InChIInChI=1S/C20H27N7O/c28-13-16-8-4-10-26(16)20-23-19(17-9-5-11-27(17)24-20)22-18-12-25(14-21-18)15-6-2-1-3-7-15/h5,9,11-12,14-16,28H,1-4,6-8,10,13H2,(H,22,23,24)/t16-/m0/s1
InChIKeyPDUQHHSDTDAXIH-INIZCTEOSA-N
MW381.48 g/mol
LogP3.14
Rot. Bonds5

About [(2S)-1-[4-[(1-cyclohexylimidazol-4-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-2-yl]methanol

[(2S)-1-[4-[(1-cyclohexylimidazol-4-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-2-yl]methanol (PubChem CID 137363834) has the molecular formula C20H27N7O and a molecular weight of 381.48 g/mol. Its IUPAC name is [(2S)-1-[4-[(1-cyclohexylimidazol-4-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-2-yl]methanol.

Molecular Properties

Compound Name[(2S)-1-[4-[(1-cyclohexylimidazol-4-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-2-yl]methanol
PubChem CID137363834
Molecular FormulaC20H27N7O
Molecular Weight381.48 g/mol
Exact Mass381.23
IUPAC Name[(2S)-1-[4-[(1-cyclohexylimidazol-4-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-2-yl]methanol
SMILESOC[C@@H]1CCCN1c1nc(Nc2cn(C3CCCCC3)cn2)c2cccn2n1
InChIInChI=1S/C20H27N7O/c28-13-16-8-4-10-26(16)20-23-19(17-9-5-11-27(17)24-20)22-18-12-25(14-21-18)15-6-2-1-3-7-15/h5,9,11-12,14-16,28H,1-4,6-8,10,13H2,(H,22,23,24)/t16-/m0/s1
InChIKeyPDUQHHSDTDAXIH-INIZCTEOSA-N
XLogP3.14
TPSA83.51 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.48
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

(R)[1-(9-Isopropyl-6-phenylamino-9H-purin-2-yl)-pyrrolidin-2-yl]-methanol
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[1-[5-[5-Amino-6-(benzotriazol-1-yl)pyrazin-2-yl]-2-methyl-1,2,4-triazol-3-yl]cyclopropyl]methanol
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2-([1,2,4]Triazolo[4,3-a]quinoxalin-4-ylamino)ethanol
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(4S)-4-hydroxy-1-[4-[(1-propan-2-ylimidazol-4-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]-N-(1-propan-2-ylpiperidin-3-yl)pyrrolidine-2-carboxamide
CID 71017056
[1-[6-[(6-Phenylimidazo[1,2-b]pyridazin-8-yl)amino]-2-pyridinyl]pyrrolidin-2-yl]methanol
CID 71525809
N-[6-[2-(methoxymethyl)pyrrolidin-1-yl]-2-pyridinyl]-6-phenylimidazo[1,2-b]pyridazin-8-amine
CID 71525897
[(2S)-1-[[4-(4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl)cyclohexyl]methyl]pyrrolidin-2-yl]methanol
CID 136980316
[(2R)-1-[[4-(4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl)cyclohexyl]methyl]pyrrolidin-2-yl]methanol
CID 136980317
(S)-(1-(4-((1-(4-fluorophenyl)-1H-imidazol-4-yl)amino)pyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrrolidin-2-yl)methanol
CID 137362700
((S)-1-(4-((1-(3-fluoro-5-((S)-2-(hydroxymethyl)pyrrolidin-1-yl)phenyl)-1H-imidazol-4-yl)amino)pyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrrolidin-2-yl)methanol
CID 137363511
(S)-(1-(4-((1-(8-fluoroquinolin-4-yl)-1H-imidazol-4-yl)amino)pyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrrolidin-2-yl)methanol
CID 137363580

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[4-[(1-cyclohexylimidazol-4-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-2-yl]methanol?
The IUPAC name of [(2S)-1-[4-[(1-cyclohexylimidazol-4-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-2-yl]methanol (CID 137363834) is [(2S)-1-[4-[(1-cyclohexylimidazol-4-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-2-yl]methanol.
What is the SMILES notation for [(2S)-1-[4-[(1-cyclohexylimidazol-4-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-2-yl]methanol?
The canonical SMILES for [(2S)-1-[4-[(1-cyclohexylimidazol-4-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-2-yl]methanol is OC[C@@H]1CCCN1c1nc(Nc2cn(C3CCCCC3)cn2)c2cccn2n1.
What is the InChIKey of [(2S)-1-[4-[(1-cyclohexylimidazol-4-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-2-yl]methanol?
The InChIKey is PDUQHHSDTDAXIH-INIZCTEOSA-N. The full InChI is InChI=1S/C20H27N7O/c28-13-16-8-4-10-26(16)20-23-19(17-9-5-11-27(17)24-20)22-18-12-25(14-21-18)15-6-2-1-3-7-15/h5,9,11-12,14-16,28H,1-4,6-8,10,13H2,(H,22,23,24)/t16-/m0/s1.
What are the key properties of [(2S)-1-[4-[(1-cyclohexylimidazol-4-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-2-yl]methanol?
[(2S)-1-[4-[(1-cyclohexylimidazol-4-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-2-yl]methanol has a molecular weight of 381.48 g/mol, XLogP of 3.14, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[4-[(1-cyclohexylimidazol-4-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-2-yl]methanol is sourced from PubChem (CID 137363834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).