(3R,4R)-4-amino-1-[[4-(4-chloro-3-methoxyanilino)pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]piperidin-3-ol

C19H23ClN6O2 — CID 66952175

IUPAC(3R,4R)-4-amino-1-[[4-(4-chloro-3-methoxyanilino)pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]piperidin-3-ol
SMILESCOc1cc(Nc2ncnn3ccc(CN4CC[C@@H](N)[C@H](O)C4)c23)ccc1Cl
InChIInChI=1S/C19H23ClN6O2/c1-28-17-8-13(2-3-14(17)20)24-19-18-12(4-7-26(18)23-11-22-19)9-25-6-5-15(21)16(27)10-25/h2-4,7-8,11,15-16,27H,5-6,9-10,21H2,1H3,(H,22,23,24)/t15-,16-/m1/s1
InChIKeyQWDUGZFEFRRQAC-HZPDHXFCSA-N
MW402.89 g/mol
LogP2.03
Rot. Bonds5

About (3R,4R)-4-amino-1-[[4-(4-chloro-3-methoxyanilino)pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]piperidin-3-ol

(3R,4R)-4-amino-1-[[4-(4-chloro-3-methoxyanilino)pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]piperidin-3-ol (PubChem CID 66952175) has the molecular formula C19H23ClN6O2 and a molecular weight of 402.89 g/mol. Its IUPAC name is (3R,4R)-4-amino-1-[[4-(4-chloro-3-methoxyanilino)pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]piperidin-3-ol.

Molecular Properties

Compound Name(3R,4R)-4-amino-1-[[4-(4-chloro-3-methoxyanilino)pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]piperidin-3-ol
PubChem CID66952175
Molecular FormulaC19H23ClN6O2
Molecular Weight402.89 g/mol
Exact Mass402.16
IUPAC Name(3R,4R)-4-amino-1-[[4-(4-chloro-3-methoxyanilino)pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]piperidin-3-ol
SMILESCOc1cc(Nc2ncnn3ccc(CN4CC[C@@H](N)[C@H](O)C4)c23)ccc1Cl
InChIInChI=1S/C19H23ClN6O2/c1-28-17-8-13(2-3-14(17)20)24-19-18-12(4-7-26(18)23-11-22-19)9-25-6-5-15(21)16(27)10-25/h2-4,7-8,11,15-16,27H,5-6,9-10,21H2,1H3,(H,22,23,24)/t15-,16-/m1/s1
InChIKeyQWDUGZFEFRRQAC-HZPDHXFCSA-N
XLogP2.03
TPSA100.94 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.89
LogP ≤ 52.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze (3R,4R)-4-amino-1-[[4-(4-chloro-3-methoxyanilino)pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]piperidin-3-ol with MolForge

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Related Compounds

(3S,4R)-4-amino-1-[[4-(4-fluoro-3-methoxyanilino)pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]piperidin-3-ol
CID 66952734
(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-[(4-aminopiperidin-1-yl)methyl]-N-(3-chloro-4-methoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine
CID 53322058
(3R,4R)-4-amino-1-[[4-(3-fluoroanilino)pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]piperidin-3-ol
CID 66952815
(3R,4S)-4-amino-1-[[4-[3-(difluoromethoxy)anilino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]piperidin-3-ol
CID 66952654
(3S,4R)-4-amino-1-[[4-[3-(difluoromethoxy)anilino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]piperidin-3-ol
CID 68688095
[(3R,4R)-4-amino-1-[[4-(3-methoxyanilino)pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]piperidin-3-yl] carbamate
CID 11395795
(3S,5R)-4-amino-1-[[4-(3-methoxyanilino)pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]piperidine-3,5-diol
CID 11292048
[(3R,4R)-4-amino-1-[[4-(3-methylanilino)pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]piperidin-3-yl] carbamate
CID 66952707
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]pyrrolidin-3-ol
CID 146249258
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
1-[(3S,4R)-4-amino-1-[[4-(3-ethynylanilino)pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]piperidin-3-yl]ethanone
CID 58147868

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-4-amino-1-[[4-(4-chloro-3-methoxyanilino)pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]piperidin-3-ol?
The IUPAC name of (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) is (3R,4R)-4-amino-1-[[4-(4-chloro-3-methoxyanilino)pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]piperidin-3-ol.
What is the SMILES notation for (3R,4R)-4-amino-1-[[4-(4-chloro-3-methoxyanilino)pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]piperidin-3-ol?
The canonical SMILES for (3R,4R)-4-amino-1-[[4-(4-chloro-3-methoxyanilino)pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]piperidin-3-ol is COc1cc(Nc2ncnn3ccc(CN4CC[C@@H](N)[C@H](O)C4)c23)ccc1Cl.
What is the InChIKey of (3R,4R)-4-amino-1-[[4-(4-chloro-3-methoxyanilino)pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]piperidin-3-ol?
The InChIKey is QWDUGZFEFRRQAC-HZPDHXFCSA-N. The full InChI is InChI=1S/C19H23ClN6O2/c1-28-17-8-13(2-3-14(17)20)24-19-18-12(4-7-26(18)23-11-22-19)9-25-6-5-15(21)16(27)10-25/h2-4,7-8,11,15-16,27H,5-6,9-10,21H2,1H3,(H,22,23,24)/t15-,16-/m1/s1.
What are the key properties of (3R,4R)-4-amino-1-[[4-(4-chloro-3-methoxyanilino)pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]piperidin-3-ol?
(3R,4R)-4-amino-1-[[4-(4-chloro-3-methoxyanilino)pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]piperidin-3-ol has a molecular weight of 402.89 g/mol, XLogP of 2.03, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-4-amino-1-[[4-(4-chloro-3-methoxyanilino)pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]piperidin-3-ol is sourced from PubChem (CID 66952175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).