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

C25H27N5O3 — CID 66711384

IUPAC(3R,4S)-4-[3-methoxy-4-[[7-(2-methoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperidin-3-ol
SMILESCOc1cc([C@@H]2CCNC[C@@H]2O)ccc1Nc1ncc2ccc(-c3ccccc3OC)n2n1
InChIInChI=1S/C25H27N5O3/c1-32-23-6-4-3-5-19(23)21-10-8-17-14-27-25(29-30(17)21)28-20-9-7-16(13-24(20)33-2)18-11-12-26-15-22(18)31/h3-10,13-14,18,22,26,31H,11-12,15H2,1-2H3,(H,28,29)/t18-,22-/m0/s1
InChIKeyMZYQABZZBYYDNQ-AVRDEDQJSA-N
MW445.52 g/mol
LogP3.59
Rot. Bonds6

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

(3R,4S)-4-[3-methoxy-4-[[7-(2-methoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperidin-3-ol (PubChem CID 66711384) has the molecular formula C25H27N5O3 and a molecular weight of 445.52 g/mol. Its IUPAC name is (3R,4S)-4-[3-methoxy-4-[[7-(2-methoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperidin-3-ol.

Molecular Properties

Compound Name(3R,4S)-4-[3-methoxy-4-[[7-(2-methoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperidin-3-ol
PubChem CID66711384
Molecular FormulaC25H27N5O3
Molecular Weight445.52 g/mol
Exact Mass445.21
IUPAC Name(3R,4S)-4-[3-methoxy-4-[[7-(2-methoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperidin-3-ol
SMILESCOc1cc([C@@H]2CCNC[C@@H]2O)ccc1Nc1ncc2ccc(-c3ccccc3OC)n2n1
InChIInChI=1S/C25H27N5O3/c1-32-23-6-4-3-5-19(23)21-10-8-17-14-27-25(29-30(17)21)28-20-9-7-16(13-24(20)33-2)18-11-12-26-15-22(18)31/h3-10,13-14,18,22,26,31H,11-12,15H2,1-2H3,(H,28,29)/t18-,22-/m0/s1
InChIKeyMZYQABZZBYYDNQ-AVRDEDQJSA-N
XLogP3.59
TPSA92.94 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.52
LogP ≤ 53.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (3R,4S)-4-[3-methoxy-4-[[7-(2-methoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperidin-3-ol?
The IUPAC name of (3R,4S)-4-[3-methoxy-4-[[7-(2-methoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperidin-3-ol (CID 66711384) is (3R,4S)-4-[3-methoxy-4-[[7-(2-methoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperidin-3-ol.
What is the SMILES notation for (3R,4S)-4-[3-methoxy-4-[[7-(2-methoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperidin-3-ol?
The canonical SMILES for (3R,4S)-4-[3-methoxy-4-[[7-(2-methoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperidin-3-ol is COc1cc([C@@H]2CCNC[C@@H]2O)ccc1Nc1ncc2ccc(-c3ccccc3OC)n2n1.
What is the InChIKey of (3R,4S)-4-[3-methoxy-4-[[7-(2-methoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperidin-3-ol?
The InChIKey is MZYQABZZBYYDNQ-AVRDEDQJSA-N. The full InChI is InChI=1S/C25H27N5O3/c1-32-23-6-4-3-5-19(23)21-10-8-17-14-27-25(29-30(17)21)28-20-9-7-16(13-24(20)33-2)18-11-12-26-15-22(18)31/h3-10,13-14,18,22,26,31H,11-12,15H2,1-2H3,(H,28,29)/t18-,22-/m0/s1.
What are the key properties of (3R,4S)-4-[3-methoxy-4-[[7-(2-methoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperidin-3-ol?
(3R,4S)-4-[3-methoxy-4-[[7-(2-methoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperidin-3-ol has a molecular weight of 445.52 g/mol, XLogP of 3.59, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-4-[3-methoxy-4-[[7-(2-methoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperidin-3-ol is sourced from PubChem (CID 66711384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).