tert-butyl N-benzyl-N-[(3R,4R)-3-hydroxy-1-[[4-(3-methoxyanilino)-7-[[4-(3-methoxyanilino)pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]piperidin-4-yl]carbamate

C45H50N10O5 — CID 135024988

IUPACtert-butyl N-benzyl-N-[(3R,4R)-3-hydroxy-1-[[4-(3-methoxyanilino)-7-[[4-(3-methoxyanilino)pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]piperidin-4-yl]carbamate
SMILESCOc1cccc(Nc2ncnn3ccc(Cc4cc(CN5CC[C@@H](N(Cc6ccccc6)C(=O)OC(C)(C)C)[C@H](O)C5)c5c(Nc6cccc(OC)c6)ncnn45)c23)c1
InChIInChI=1S/C45H50N10O5/c1-45(2,3)60-44(57)53(25-30-11-7-6-8-12-30)38-18-19-52(27-39(38)56)26-32-22-35(55-41(32)43(47-29-49-55)51-34-14-10-16-37(24-34)59-5)21-31-17-20-54-40(31)42(46-28-48-54)50-33-13-9-15-36(23-33)58-4/h6-17,20,22-24,28-29,38-39,56H,18-19,21,25-27H2,1-5H3,(H,46,48,50)(H,47,49,51)/t38-,39-/m1/s1
InChIKeyXQQBRFVRWKFOIN-LJEWAXOPSA-N
MW810.96 g/mol
LogP7.24
Rot. Bonds13

About tert-butyl N-benzyl-N-[(3R,4R)-3-hydroxy-1-[[4-(3-methoxyanilino)-7-[[4-(3-methoxyanilino)pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]piperidin-4-yl]carbamate

tert-butyl N-benzyl-N-[(3R,4R)-3-hydroxy-1-[[4-(3-methoxyanilino)-7-[[4-(3-methoxyanilino)pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]piperidin-4-yl]carbamate (PubChem CID 135024988) has the molecular formula C45H50N10O5 and a molecular weight of 810.96 g/mol. Its IUPAC name is tert-butyl N-benzyl-N-[(3R,4R)-3-hydroxy-1-[[4-(3-methoxyanilino)-7-[[4-(3-methoxyanilino)pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]piperidin-4-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-benzyl-N-[(3R,4R)-3-hydroxy-1-[[4-(3-methoxyanilino)-7-[[4-(3-methoxyanilino)pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]piperidin-4-yl]carbamate
PubChem CID135024988
Molecular FormulaC45H50N10O5
Molecular Weight810.96 g/mol
Exact Mass810.40
IUPAC Nametert-butyl N-benzyl-N-[(3R,4R)-3-hydroxy-1-[[4-(3-methoxyanilino)-7-[[4-(3-methoxyanilino)pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]piperidin-4-yl]carbamate
SMILESCOc1cccc(Nc2ncnn3ccc(Cc4cc(CN5CC[C@@H](N(Cc6ccccc6)C(=O)OC(C)(C)C)[C@H](O)C5)c5c(Nc6cccc(OC)c6)ncnn45)c23)c1
InChIInChI=1S/C45H50N10O5/c1-45(2,3)60-44(57)53(25-30-11-7-6-8-12-30)38-18-19-52(27-39(38)56)26-32-22-35(55-41(32)43(47-29-49-55)51-34-14-10-16-37(24-34)59-5)21-31-17-20-54-40(31)42(46-28-48-54)50-33-13-9-15-36(23-33)58-4/h6-17,20,22-24,28-29,38-39,56H,18-19,21,25-27H2,1-5H3,(H,46,48,50)(H,47,49,51)/t38-,39-/m1/s1
InChIKeyXQQBRFVRWKFOIN-LJEWAXOPSA-N
XLogP7.24
TPSA155.91 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds13
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500810.96
LogP ≤ 57.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

Analyze tert-butyl N-benzyl-N-[(3R,4R)-3-hydroxy-1-[[4-(3-methoxyanilino)-7-[[4-(3-methoxyanilino)pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]piperidin-4-yl]carbamate with MolForge

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Related Compounds

Bms-690514
CID 11349170
(2S)-1-[4-[4-[[7-(6-methoxy-3-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperidin-1-yl]propan-2-ol
CID 57390492
1-[(3R,5S)-4-[3-[4-amino-5-[2-(oxan-4-yl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-5-methoxyphenyl]-3,5-dimethylpiperazin-1-yl]ethanone
CID 132209976
(2S)-1-[4-[3-methoxy-4-[[7-(2-methoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperazin-1-yl]propan-2-ol
CID 54578104
(2R)-1-[4-[3-methoxy-4-[[7-(2-methoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperazin-1-yl]propan-2-ol
CID 54578105
US10336761, Example 30
CID 126484341
US10336761, Example 128
CID 135262346
US10214537, Example 223
CID 132209898
US10544143, Example 118
CID 138686470
US10544143, Example 113
CID 138687002
(3S)-3-[[5-amino-1-[[3-methoxy-5-(1-propan-2-ylpiperidin-4-yl)-2-pyridinyl]methyl]pyrazolo[4,5-d]pyrimidin-7-yl]amino]hexan-1-ol
CID 166685063
(3S)-3-[[5-amino-1-[[3-methoxy-5-(1-methylpiperidin-4-yl)-2-pyridinyl]methyl]pyrazolo[4,5-d]pyrimidin-7-yl]amino]hexan-1-ol
CID 169702835

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-benzyl-N-[(3R,4R)-3-hydroxy-1-[[4-(3-methoxyanilino)-7-[[4-(3-methoxyanilino)pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]piperidin-4-yl]carbamate?
The IUPAC name of tert-butyl N-benzyl-N-[(3R,4R)-3-hydroxy-1-[[4-(3-methoxyanilino)-7-[[4-(3-methoxyanilino)pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]piperidin-4-yl]carbamate (CID 135024988) is tert-butyl N-benzyl-N-[(3R,4R)-3-hydroxy-1-[[4-(3-methoxyanilino)-7-[[4-(3-methoxyanilino)pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]piperidin-4-yl]carbamate.
What is the SMILES notation for tert-butyl N-benzyl-N-[(3R,4R)-3-hydroxy-1-[[4-(3-methoxyanilino)-7-[[4-(3-methoxyanilino)pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]piperidin-4-yl]carbamate?
The canonical SMILES for tert-butyl N-benzyl-N-[(3R,4R)-3-hydroxy-1-[[4-(3-methoxyanilino)-7-[[4-(3-methoxyanilino)pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]piperidin-4-yl]carbamate is COc1cccc(Nc2ncnn3ccc(Cc4cc(CN5CC[C@@H](N(Cc6ccccc6)C(=O)OC(C)(C)C)[C@H](O)C5)c5c(Nc6cccc(OC)c6)ncnn45)c23)c1.
What is the InChIKey of tert-butyl N-benzyl-N-[(3R,4R)-3-hydroxy-1-[[4-(3-methoxyanilino)-7-[[4-(3-methoxyanilino)pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]piperidin-4-yl]carbamate?
The InChIKey is XQQBRFVRWKFOIN-LJEWAXOPSA-N. The full InChI is InChI=1S/C45H50N10O5/c1-45(2,3)60-44(57)53(25-30-11-7-6-8-12-30)38-18-19-52(27-39(38)56)26-32-22-35(55-41(32)43(47-29-49-55)51-34-14-10-16-37(24-34)59-5)21-31-17-20-54-40(31)42(46-28-48-54)50-33-13-9-15-36(23-33)58-4/h6-17,20,22-24,28-29,38-39,56H,18-19,21,25-27H2,1-5H3,(H,46,48,50)(H,47,49,51)/t38-,39-/m1/s1.
What are the key properties of tert-butyl N-benzyl-N-[(3R,4R)-3-hydroxy-1-[[4-(3-methoxyanilino)-7-[[4-(3-methoxyanilino)pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]piperidin-4-yl]carbamate?
tert-butyl N-benzyl-N-[(3R,4R)-3-hydroxy-1-[[4-(3-methoxyanilino)-7-[[4-(3-methoxyanilino)pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]piperidin-4-yl]carbamate has a molecular weight of 810.96 g/mol, XLogP of 7.24, 13 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-benzyl-N-[(3R,4R)-3-hydroxy-1-[[4-(3-methoxyanilino)-7-[[4-(3-methoxyanilino)pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]piperidin-4-yl]carbamate is sourced from PubChem (CID 135024988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).