[1-[[4-(3-chloro-4-hydroxyanilino)pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]piperidin-4-yl]carbamic acid

C19H21ClN6O3 — CID 22055286

IUPAC[1-[[4-(3-chloro-4-hydroxyanilino)pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]piperidin-4-yl]carbamic acid
SMILESO=C(O)NC1CCN(Cc2ccn3ncnc(Nc4ccc(O)c(Cl)c4)c23)CC1
InChIInChI=1S/C19H21ClN6O3/c20-15-9-14(1-2-16(15)27)23-18-17-12(3-8-26(17)22-11-21-18)10-25-6-4-13(5-7-25)24-19(28)29/h1-3,8-9,11,13,24,27H,4-7,10H2,(H,28,29)(H,21,22,23)
InChIKeyLJEWCWCUSOYILA-UHFFFAOYSA-N
MW416.87 g/mol
LogP3.06
Rot. Bonds5

About [1-[[4-(3-chloro-4-hydroxyanilino)pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]piperidin-4-yl]carbamic acid

[1-[[4-(3-chloro-4-hydroxyanilino)pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]piperidin-4-yl]carbamic acid (PubChem CID 22055286) has the molecular formula C19H21ClN6O3 and a molecular weight of 416.87 g/mol. Its IUPAC name is [1-[[4-(3-chloro-4-hydroxyanilino)pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]piperidin-4-yl]carbamic acid.

Molecular Properties

Compound Name[1-[[4-(3-chloro-4-hydroxyanilino)pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]piperidin-4-yl]carbamic acid
PubChem CID22055286
Molecular FormulaC19H21ClN6O3
Molecular Weight416.87 g/mol
Exact Mass416.14
IUPAC Name[1-[[4-(3-chloro-4-hydroxyanilino)pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]piperidin-4-yl]carbamic acid
SMILESO=C(O)NC1CCN(Cc2ccn3ncnc(Nc4ccc(O)c(Cl)c4)c23)CC1
InChIInChI=1S/C19H21ClN6O3/c20-15-9-14(1-2-16(15)27)23-18-17-12(3-8-26(17)22-11-21-18)10-25-6-4-13(5-7-25)24-19(28)29/h1-3,8-9,11,13,24,27H,4-7,10H2,(H,28,29)(H,21,22,23)
InChIKeyLJEWCWCUSOYILA-UHFFFAOYSA-N
XLogP3.06
TPSA115.02 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.87
LogP ≤ 53.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Related Compounds

[1-[[4-[4-fluoro-3-(2H-tetrazol-5-yl)anilino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]piperidin-4-yl]carbamic acid
CID 122483774
5-[(4-aminopiperidin-1-yl)methyl]-N-(3-chloro-4-methoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine
CID 53322058
tert-butyl N-[1-[[4-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]piperidin-4-yl]carbamate
CID 146249275
5-[(4-aminopiperidin-1-yl)methyl]-N-[3-chloro-4-(1,3-thiazol-5-ylmethoxy)phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine
CID 22055289
N-[3-chloro-4-[(6-methyl-2-pyridinyl)methoxy]phenyl]-5-[(4-methylpiperidin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine
CID 21031515
(3R,4R)-4-amino-1-[[4-(4-chloro-3-methoxyanilino)pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]piperidin-3-ol
CID 66952175
5-[(4-aminopiperidin-1-yl)methyl]-N-[3-chloro-4-(isoquinolin-1-ylmethoxy)phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine
CID 22055253
3-[[5-[(4-aminopiperidin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-N-(2-methylpropyl)benzamide
CID 118018764
5-[[5-[(4-aminopiperidin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-2-fluorobenzonitrile
CID 68688745
(3R,4S)-4-amino-1-[[4-(3-methylanilino)pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]piperidin-3-ol
CID 66953057
5-[[(3S,4R)-4-amino-3-(sulfamoylamino)piperidin-1-yl]methyl]-4-(3-hydroxyanilino)pyrrolo[2,1-f][1,2,4]triazine
CID 70823928
(3R,4R)-4-amino-1-[[4-(3-fluoroanilino)pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]piperidin-3-ol
CID 66952815

Frequently Asked Questions

What is the IUPAC name of [1-[[4-(3-chloro-4-hydroxyanilino)pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]piperidin-4-yl]carbamic acid?
The IUPAC name of [1-[[4-(3-chloro-4-hydroxyanilino)pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]piperidin-4-yl]carbamic acid (CID 22055286) is [1-[[4-(3-chloro-4-hydroxyanilino)pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]piperidin-4-yl]carbamic acid.
What is the SMILES notation for [1-[[4-(3-chloro-4-hydroxyanilino)pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]piperidin-4-yl]carbamic acid?
The canonical SMILES for [1-[[4-(3-chloro-4-hydroxyanilino)pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]piperidin-4-yl]carbamic acid is O=C(O)NC1CCN(Cc2ccn3ncnc(Nc4ccc(O)c(Cl)c4)c23)CC1.
What is the InChIKey of [1-[[4-(3-chloro-4-hydroxyanilino)pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]piperidin-4-yl]carbamic acid?
The InChIKey is LJEWCWCUSOYILA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClN6O3/c20-15-9-14(1-2-16(15)27)23-18-17-12(3-8-26(17)22-11-21-18)10-25-6-4-13(5-7-25)24-19(28)29/h1-3,8-9,11,13,24,27H,4-7,10H2,(H,28,29)(H,21,22,23).
What are the key properties of [1-[[4-(3-chloro-4-hydroxyanilino)pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]piperidin-4-yl]carbamic acid?
[1-[[4-(3-chloro-4-hydroxyanilino)pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]piperidin-4-yl]carbamic acid has a molecular weight of 416.87 g/mol, XLogP of 3.06, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[[4-(3-chloro-4-hydroxyanilino)pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]piperidin-4-yl]carbamic acid is sourced from PubChem (CID 22055286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).