[2-(hydroxymethyl)pyrrolidin-1-yl]-[3-[4-[[2-[2-(hydroxymethyl)pyrrolidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]imidazol-1-yl]-5-methoxyphenyl]methanone

C27H32N8O4 — CID 137363285

IUPAC[2-(hydroxymethyl)pyrrolidin-1-yl]-[3-[4-[[2-[2-(hydroxymethyl)pyrrolidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]imidazol-1-yl]-5-methoxyphenyl]methanone
SMILESCOc1cc(C(=O)N2CCCC2CO)cc(-n2cnc(Nc3nc(N4CCCC4CO)nn4cccc34)c2)c1
InChIInChI=1S/C27H32N8O4/c1-39-22-12-18(26(38)33-8-2-5-19(33)15-36)11-21(13-22)32-14-24(28-17-32)29-25-23-7-4-10-35(23)31-27(30-25)34-9-3-6-20(34)16-37/h4,7,10-14,17,19-20,36-37H,2-3,5-6,8-9,15-16H2,1H3,(H,29,30,31)
InChIKeyFNUXQDWSXKBMRV-UHFFFAOYSA-N
MW532.61 g/mol
LogP2.23
Rot. Bonds8

About [2-(hydroxymethyl)pyrrolidin-1-yl]-[3-[4-[[2-[2-(hydroxymethyl)pyrrolidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]imidazol-1-yl]-5-methoxyphenyl]methanone

[2-(hydroxymethyl)pyrrolidin-1-yl]-[3-[4-[[2-[2-(hydroxymethyl)pyrrolidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]imidazol-1-yl]-5-methoxyphenyl]methanone (PubChem CID 137363285) has the molecular formula C27H32N8O4 and a molecular weight of 532.61 g/mol. Its IUPAC name is [2-(hydroxymethyl)pyrrolidin-1-yl]-[3-[4-[[2-[2-(hydroxymethyl)pyrrolidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]imidazol-1-yl]-5-methoxyphenyl]methanone.

Molecular Properties

Compound Name[2-(hydroxymethyl)pyrrolidin-1-yl]-[3-[4-[[2-[2-(hydroxymethyl)pyrrolidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]imidazol-1-yl]-5-methoxyphenyl]methanone
PubChem CID137363285
Molecular FormulaC27H32N8O4
Molecular Weight532.61 g/mol
Exact Mass532.25
IUPAC Name[2-(hydroxymethyl)pyrrolidin-1-yl]-[3-[4-[[2-[2-(hydroxymethyl)pyrrolidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]imidazol-1-yl]-5-methoxyphenyl]methanone
SMILESCOc1cc(C(=O)N2CCCC2CO)cc(-n2cnc(Nc3nc(N4CCCC4CO)nn4cccc34)c2)c1
InChIInChI=1S/C27H32N8O4/c1-39-22-12-18(26(38)33-8-2-5-19(33)15-36)11-21(13-22)32-14-24(28-17-32)29-25-23-7-4-10-35(23)31-27(30-25)34-9-3-6-20(34)16-37/h4,7,10-14,17,19-20,36-37H,2-3,5-6,8-9,15-16H2,1H3,(H,29,30,31)
InChIKeyFNUXQDWSXKBMRV-UHFFFAOYSA-N
XLogP2.23
TPSA133.28 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.61
LogP ≤ 52.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze [2-(hydroxymethyl)pyrrolidin-1-yl]-[3-[4-[[2-[2-(hydroxymethyl)pyrrolidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]imidazol-1-yl]-5-methoxyphenyl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [2-(hydroxymethyl)pyrrolidin-1-yl]-[3-[4-[[2-[2-(hydroxymethyl)pyrrolidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]imidazol-1-yl]-5-methoxyphenyl]methanone?
The IUPAC name of [2-(hydroxymethyl)pyrrolidin-1-yl]-[3-[4-[[2-[2-(hydroxymethyl)pyrrolidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]imidazol-1-yl]-5-methoxyphenyl]methanone (CID 137363285) is [2-(hydroxymethyl)pyrrolidin-1-yl]-[3-[4-[[2-[2-(hydroxymethyl)pyrrolidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]imidazol-1-yl]-5-methoxyphenyl]methanone.
What is the SMILES notation for [2-(hydroxymethyl)pyrrolidin-1-yl]-[3-[4-[[2-[2-(hydroxymethyl)pyrrolidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]imidazol-1-yl]-5-methoxyphenyl]methanone?
The canonical SMILES for [2-(hydroxymethyl)pyrrolidin-1-yl]-[3-[4-[[2-[2-(hydroxymethyl)pyrrolidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]imidazol-1-yl]-5-methoxyphenyl]methanone is COc1cc(C(=O)N2CCCC2CO)cc(-n2cnc(Nc3nc(N4CCCC4CO)nn4cccc34)c2)c1.
What is the InChIKey of [2-(hydroxymethyl)pyrrolidin-1-yl]-[3-[4-[[2-[2-(hydroxymethyl)pyrrolidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]imidazol-1-yl]-5-methoxyphenyl]methanone?
The InChIKey is FNUXQDWSXKBMRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N8O4/c1-39-22-12-18(26(38)33-8-2-5-19(33)15-36)11-21(13-22)32-14-24(28-17-32)29-25-23-7-4-10-35(23)31-27(30-25)34-9-3-6-20(34)16-37/h4,7,10-14,17,19-20,36-37H,2-3,5-6,8-9,15-16H2,1H3,(H,29,30,31).
What are the key properties of [2-(hydroxymethyl)pyrrolidin-1-yl]-[3-[4-[[2-[2-(hydroxymethyl)pyrrolidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]imidazol-1-yl]-5-methoxyphenyl]methanone?
[2-(hydroxymethyl)pyrrolidin-1-yl]-[3-[4-[[2-[2-(hydroxymethyl)pyrrolidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]imidazol-1-yl]-5-methoxyphenyl]methanone has a molecular weight of 532.61 g/mol, XLogP of 2.23, 8 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(hydroxymethyl)pyrrolidin-1-yl]-[3-[4-[[2-[2-(hydroxymethyl)pyrrolidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]imidazol-1-yl]-5-methoxyphenyl]methanone is sourced from PubChem (CID 137363285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).