methyl N-[2-[[[2-(5-methyl-3-pyridinyl)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]methyl]phenyl]carbamate

C27H24N6O2 — CID 118123978

IUPACmethyl N-[2-[[[2-(5-methyl-3-pyridinyl)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]methyl]phenyl]carbamate
SMILESCOC(=O)Nc1ccccc1CNc1nc(-c2cncc(C)c2)nn2ccc(-c3ccccc3)c12
InChIInChI=1S/C27H24N6O2/c1-18-14-21(16-28-15-18)25-31-26(29-17-20-10-6-7-11-23(20)30-27(34)35-2)24-22(12-13-33(24)32-25)19-8-4-3-5-9-19/h3-16H,17H2,1-2H3,(H,30,34)(H,29,31,32)
InChIKeyJWBYKUQJAJEKQF-UHFFFAOYSA-N
MW464.53 g/mol
LogP5.56
Rot. Bonds6

About methyl N-[2-[[[2-(5-methyl-3-pyridinyl)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]methyl]phenyl]carbamate

methyl N-[2-[[[2-(5-methyl-3-pyridinyl)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]methyl]phenyl]carbamate (PubChem CID 118123978) has the molecular formula C27H24N6O2 and a molecular weight of 464.53 g/mol. Its IUPAC name is methyl N-[2-[[[2-(5-methyl-3-pyridinyl)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]methyl]phenyl]carbamate.

Molecular Properties

Compound Namemethyl N-[2-[[[2-(5-methyl-3-pyridinyl)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]methyl]phenyl]carbamate
PubChem CID118123978
Molecular FormulaC27H24N6O2
Molecular Weight464.53 g/mol
Exact Mass464.20
IUPAC Namemethyl N-[2-[[[2-(5-methyl-3-pyridinyl)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]methyl]phenyl]carbamate
SMILESCOC(=O)Nc1ccccc1CNc1nc(-c2cncc(C)c2)nn2ccc(-c3ccccc3)c12
InChIInChI=1S/C27H24N6O2/c1-18-14-21(16-28-15-18)25-31-26(29-17-20-10-6-7-11-23(20)30-27(34)35-2)24-22(12-13-33(24)32-25)19-8-4-3-5-9-19/h3-16H,17H2,1-2H3,(H,30,34)(H,29,31,32)
InChIKeyJWBYKUQJAJEKQF-UHFFFAOYSA-N
XLogP5.56
TPSA93.44 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.53
LogP ≤ 55.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze methyl N-[2-[[[2-(5-methyl-3-pyridinyl)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]methyl]phenyl]carbamate with MolForge

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Related Compounds

2-(5-methyl-3-pyridinyl)-5-phenyl-N-(pyrimidin-4-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine
CID 118124101
N-(cyclohexylmethyl)-2-(5-methyl-3-pyridinyl)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-4-amine
CID 118124021
N-benzyl-2-(5-ethyl-3-pyridinyl)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-4-amine
CID 118124082
ethyl 3-oxo-3-[[5-[5-phenyl-4-(pyrazin-2-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]-3-pyridinyl]amino]propanoate
CID 90396883
N-[5-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-3-pyridinyl]methanesulfonamide
CID 78321471
3-[2-(5-methyl-3-pyridinyl)-4-(pyridin-2-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-5-yl]benzonitrile
CID 144706501
ethyl 2-[[5-[5-phenyl-4-(pyridin-2-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]-3-pyridinyl]sulfanylamino]acetate
CID 144706569
5-[5-phenyl-4-(pyrazin-2-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-sulfonamide
CID 90395165
4-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-2-carboxylic acid
CID 90395143
3-fluoro-2-[[[2-(5-methylsulfonyl-3-pyridinyl)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]methyl]benzonitrile
CID 118124132
2,5-bis(5-amino-3-pyridinyl)-N-(pyridin-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine
CID 78321149
5-[5-phenyl-4-(1-phenylethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-sulfonamide
CID 78323974

Frequently Asked Questions

What is the IUPAC name of methyl N-[2-[[[2-(5-methyl-3-pyridinyl)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]methyl]phenyl]carbamate?
The IUPAC name of methyl N-[2-[[[2-(5-methyl-3-pyridinyl)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]methyl]phenyl]carbamate (CID 118123978) is methyl N-[2-[[[2-(5-methyl-3-pyridinyl)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]methyl]phenyl]carbamate.
What is the SMILES notation for methyl N-[2-[[[2-(5-methyl-3-pyridinyl)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]methyl]phenyl]carbamate?
The canonical SMILES for methyl N-[2-[[[2-(5-methyl-3-pyridinyl)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]methyl]phenyl]carbamate is COC(=O)Nc1ccccc1CNc1nc(-c2cncc(C)c2)nn2ccc(-c3ccccc3)c12.
What is the InChIKey of methyl N-[2-[[[2-(5-methyl-3-pyridinyl)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]methyl]phenyl]carbamate?
The InChIKey is JWBYKUQJAJEKQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N6O2/c1-18-14-21(16-28-15-18)25-31-26(29-17-20-10-6-7-11-23(20)30-27(34)35-2)24-22(12-13-33(24)32-25)19-8-4-3-5-9-19/h3-16H,17H2,1-2H3,(H,30,34)(H,29,31,32).
What are the key properties of methyl N-[2-[[[2-(5-methyl-3-pyridinyl)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]methyl]phenyl]carbamate?
methyl N-[2-[[[2-(5-methyl-3-pyridinyl)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]methyl]phenyl]carbamate has a molecular weight of 464.53 g/mol, XLogP of 5.56, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[2-[[[2-(5-methyl-3-pyridinyl)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]methyl]phenyl]carbamate is sourced from PubChem (CID 118123978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).