(3R,4S)-4-[4-[[7-(2-hydroxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-3-methoxyphenyl]-1-(2-methoxyethyl)piperidin-3-ol

C27H31N5O4 — CID 136942061

IUPAC(3R,4S)-4-[4-[[7-(2-hydroxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-3-methoxyphenyl]-1-(2-methoxyethyl)piperidin-3-ol
SMILESCOCCN1CC[C@@H](c2ccc(Nc3ncc4ccc(-c5ccccc5O)n4n3)c(OC)c2)[C@@H](O)C1
InChIInChI=1S/C27H31N5O4/c1-35-14-13-31-12-11-20(25(34)17-31)18-7-9-22(26(15-18)36-2)29-27-28-16-19-8-10-23(32(19)30-27)21-5-3-4-6-24(21)33/h3-10,15-16,20,25,33-34H,11-14,17H2,1-2H3,(H,29,30)/t20-,25-/m0/s1
InChIKeyHGCMWFBTYUGCNY-CPJSRVTESA-N
MW489.58 g/mol
LogP3.65
Rot. Bonds8

About (3R,4S)-4-[4-[[7-(2-hydroxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-3-methoxyphenyl]-1-(2-methoxyethyl)piperidin-3-ol

(3R,4S)-4-[4-[[7-(2-hydroxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-3-methoxyphenyl]-1-(2-methoxyethyl)piperidin-3-ol (PubChem CID 136942061) has the molecular formula C27H31N5O4 and a molecular weight of 489.58 g/mol. Its IUPAC name is (3R,4S)-4-[4-[[7-(2-hydroxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-3-methoxyphenyl]-1-(2-methoxyethyl)piperidin-3-ol.

Molecular Properties

Compound Name(3R,4S)-4-[4-[[7-(2-hydroxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-3-methoxyphenyl]-1-(2-methoxyethyl)piperidin-3-ol
PubChem CID136942061
Molecular FormulaC27H31N5O4
Molecular Weight489.58 g/mol
Exact Mass489.24
IUPAC Name(3R,4S)-4-[4-[[7-(2-hydroxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-3-methoxyphenyl]-1-(2-methoxyethyl)piperidin-3-ol
SMILESCOCCN1CC[C@@H](c2ccc(Nc3ncc4ccc(-c5ccccc5O)n4n3)c(OC)c2)[C@@H](O)C1
InChIInChI=1S/C27H31N5O4/c1-35-14-13-31-12-11-20(25(34)17-31)18-7-9-22(26(15-18)36-2)29-27-28-16-19-8-10-23(32(19)30-27)21-5-3-4-6-24(21)33/h3-10,15-16,20,25,33-34H,11-14,17H2,1-2H3,(H,29,30)/t20-,25-/m0/s1
InChIKeyHGCMWFBTYUGCNY-CPJSRVTESA-N
XLogP3.65
TPSA104.38 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.58
LogP ≤ 53.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze (3R,4S)-4-[4-[[7-(2-hydroxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-3-methoxyphenyl]-1-(2-methoxyethyl)piperidin-3-ol with MolForge

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Related Compounds

(3R,4R)-1-(2-hydroxyethyl)-4-[3-methoxy-4-[[7-(2-methoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperidin-3-ol;bis((3R,4R)-4-(3-methoxy-4-nitrophenyl)-1-methylpiperidin-3-ol);molecular hydrogen
CID 159357324
N-[4-[1-(2-fluoroethyl)piperidin-4-yl]-2-methoxyphenyl]-7-(2-methoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-amine
CID 87120017
2-[3,3-difluoro-4-[3-methoxy-4-[[7-(2-methoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperidin-1-yl]ethanol
CID 86581580
1-(2-fluoroethyl)-4-[3-methoxy-4-[[7-(2-methoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperidine-3,4-diol
CID 87394487
N-[2-[2-[4-[1-(2-hydroxypropyl)piperidin-4-yl]-2-methoxyanilino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]-N-methylmethanesulfonamide
CID 66711604
N-[2-[2-(2-methoxy-4-piperidin-4-ylanilino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]ethanesulfonamide
CID 67438066
2-[4-[3-methoxy-4-[[7-(2-methoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperidin-1-yl]-1-(2-methoxy-N-[7-(2-methoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-piperidin-4-ylanilino)ethanol
CID 118915275
1-[4-[3-methoxy-4-[[7-(2-methylsulfonylphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperazin-1-yl]propan-2-ol
CID 66711408
7-(2-ethoxyphenyl)-N-[2-methoxy-4-(4-morpholin-4-ylpiperidin-1-yl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-2-amine
CID 66712191
2-[4-[3-methoxy-4-[[7-(3-methoxy-2-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperidin-1-yl]acetamide
CID 56945731
N-[2-[2-[2-methoxy-4-(4-methylpiperazine-1-carbonyl)anilino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]ethanesulfonamide
CID 67434474
1-[4-[4-[[7-(2,6-dimethoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]propan-2-ol
CID 77175071

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-4-[4-[[7-(2-hydroxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-3-methoxyphenyl]-1-(2-methoxyethyl)piperidin-3-ol?
The IUPAC name of (3R,4S)-4-[4-[[7-(2-hydroxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-3-methoxyphenyl]-1-(2-methoxyethyl)piperidin-3-ol (CID 136942061) is (3R,4S)-4-[4-[[7-(2-hydroxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-3-methoxyphenyl]-1-(2-methoxyethyl)piperidin-3-ol.
What is the SMILES notation for (3R,4S)-4-[4-[[7-(2-hydroxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-3-methoxyphenyl]-1-(2-methoxyethyl)piperidin-3-ol?
The canonical SMILES for (3R,4S)-4-[4-[[7-(2-hydroxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-3-methoxyphenyl]-1-(2-methoxyethyl)piperidin-3-ol is COCCN1CC[C@@H](c2ccc(Nc3ncc4ccc(-c5ccccc5O)n4n3)c(OC)c2)[C@@H](O)C1.
What is the InChIKey of (3R,4S)-4-[4-[[7-(2-hydroxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-3-methoxyphenyl]-1-(2-methoxyethyl)piperidin-3-ol?
The InChIKey is HGCMWFBTYUGCNY-CPJSRVTESA-N. The full InChI is InChI=1S/C27H31N5O4/c1-35-14-13-31-12-11-20(25(34)17-31)18-7-9-22(26(15-18)36-2)29-27-28-16-19-8-10-23(32(19)30-27)21-5-3-4-6-24(21)33/h3-10,15-16,20,25,33-34H,11-14,17H2,1-2H3,(H,29,30)/t20-,25-/m0/s1.
What are the key properties of (3R,4S)-4-[4-[[7-(2-hydroxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-3-methoxyphenyl]-1-(2-methoxyethyl)piperidin-3-ol?
(3R,4S)-4-[4-[[7-(2-hydroxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-3-methoxyphenyl]-1-(2-methoxyethyl)piperidin-3-ol has a molecular weight of 489.58 g/mol, XLogP of 3.65, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-4-[4-[[7-(2-hydroxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-3-methoxyphenyl]-1-(2-methoxyethyl)piperidin-3-ol is sourced from PubChem (CID 136942061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).