[(2S)-1-[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]pyrrolidin-2-yl]-(4-ethyl-1,4-diazepan-1-yl)methanone

C20H27N9O2 — CID 174296292

IUPAC[(2S)-1-[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]pyrrolidin-2-yl]-(4-ethyl-1,4-diazepan-1-yl)methanone
SMILESCCN1CCCN(C(=O)[C@@H]2CCCN2c2nc(N)n3nc(-c4ccco4)nc3n2)CC1
InChIInChI=1S/C20H27N9O2/c1-2-26-8-5-9-27(12-11-26)17(30)14-6-3-10-28(14)19-23-18(21)29-20(24-19)22-16(25-29)15-7-4-13-31-15/h4,7,13-14H,2-3,5-6,8-12H2,1H3,(H2,21,22,23,24,25)/t14-/m0/s1
InChIKeyXLVAAFBWVIFMHF-AWEZNQCLSA-N
MW425.50 g/mol
LogP0.88
Rot. Bonds4

About [(2S)-1-[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]pyrrolidin-2-yl]-(4-ethyl-1,4-diazepan-1-yl)methanone

[(2S)-1-[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]pyrrolidin-2-yl]-(4-ethyl-1,4-diazepan-1-yl)methanone (PubChem CID 174296292) has the molecular formula C20H27N9O2 and a molecular weight of 425.50 g/mol. Its IUPAC name is [(2S)-1-[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]pyrrolidin-2-yl]-(4-ethyl-1,4-diazepan-1-yl)methanone.

Molecular Properties

Compound Name[(2S)-1-[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]pyrrolidin-2-yl]-(4-ethyl-1,4-diazepan-1-yl)methanone
PubChem CID174296292
Molecular FormulaC20H27N9O2
Molecular Weight425.50 g/mol
Exact Mass425.23
IUPAC Name[(2S)-1-[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]pyrrolidin-2-yl]-(4-ethyl-1,4-diazepan-1-yl)methanone
SMILESCCN1CCCN(C(=O)[C@@H]2CCCN2c2nc(N)n3nc(-c4ccco4)nc3n2)CC1
InChIInChI=1S/C20H27N9O2/c1-2-26-8-5-9-27(12-11-26)17(30)14-6-3-10-28(14)19-23-18(21)29-20(24-19)22-16(25-29)15-7-4-13-31-15/h4,7,13-14H,2-3,5-6,8-12H2,1H3,(H2,21,22,23,24,25)/t14-/m0/s1
InChIKeyXLVAAFBWVIFMHF-AWEZNQCLSA-N
XLogP0.88
TPSA121.92 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.50
LogP ≤ 50.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Related Compounds

[(2S)-1-[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]pyrrolidin-2-yl]-[4-[(1-methylcyclobutyl)methyl]piperazin-1-yl]methanone
CID 174296304
[(2S)-1-[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]pyrrolidin-2-yl]-[4-[2-(2-methoxyethoxy)ethyl]piperazin-1-yl]methanone
CID 171744737
[(2R)-1-[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]pyrrolidin-2-yl]-[4-(morpholine-4-carbonyl)piperazin-1-yl]methanone
CID 171744961
[(2S)-1-[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]azetidin-2-yl]-[4-(2,2-difluoroethyl)piperazin-1-yl]methanone
CID 171744767
4-[(2S)-1-[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]pyrrolidine-2-carbonyl]-N-pyrazin-2-ylpiperazine-1-carboxamide
CID 171744916
4-[(2S)-1-[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]pyrrolidine-2-carbonyl]-1-(4-fluorophenyl)piperazin-2-one
CID 171744722
[(2S)-1-[7-amino-2-(5-methylfuran-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]pyrrolidin-2-yl]-[4-(2,2-difluoropropyl)piperazin-1-yl]methanone
CID 171744814
[(2S)-1-[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]azetidin-2-yl]-[4-[1-(2,2-difluoroethyl)piperidin-4-yl]piperidin-1-yl]methanone
CID 171744882
1-[(2S)-1-[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]pyrrolidine-2-carbonyl]-N-pyrazin-2-ylpiperidine-4-carboxamide
CID 171744785
(2S)-2-[[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]amino]-1-(4-ethylpiperazin-1-yl)propan-1-one
CID 174296040
6-[4-[[(3S)-1-[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]piperidin-3-yl]methyl]piperazin-1-yl]pyridine-2-carboxylic acid
CID 169210671
4-[4-[[(3R)-1-[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]piperidin-3-yl]methyl]piperazin-1-yl]benzamide
CID 169210544

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]pyrrolidin-2-yl]-(4-ethyl-1,4-diazepan-1-yl)methanone?
The IUPAC name of [(2S)-1-[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]pyrrolidin-2-yl]-(4-ethyl-1,4-diazepan-1-yl)methanone (CID 174296292) is [(2S)-1-[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]pyrrolidin-2-yl]-(4-ethyl-1,4-diazepan-1-yl)methanone.
What is the SMILES notation for [(2S)-1-[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]pyrrolidin-2-yl]-(4-ethyl-1,4-diazepan-1-yl)methanone?
The canonical SMILES for [(2S)-1-[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]pyrrolidin-2-yl]-(4-ethyl-1,4-diazepan-1-yl)methanone is CCN1CCCN(C(=O)[C@@H]2CCCN2c2nc(N)n3nc(-c4ccco4)nc3n2)CC1.
What is the InChIKey of [(2S)-1-[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]pyrrolidin-2-yl]-(4-ethyl-1,4-diazepan-1-yl)methanone?
The InChIKey is XLVAAFBWVIFMHF-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H27N9O2/c1-2-26-8-5-9-27(12-11-26)17(30)14-6-3-10-28(14)19-23-18(21)29-20(24-19)22-16(25-29)15-7-4-13-31-15/h4,7,13-14H,2-3,5-6,8-12H2,1H3,(H2,21,22,23,24,25)/t14-/m0/s1.
What are the key properties of [(2S)-1-[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]pyrrolidin-2-yl]-(4-ethyl-1,4-diazepan-1-yl)methanone?
[(2S)-1-[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]pyrrolidin-2-yl]-(4-ethyl-1,4-diazepan-1-yl)methanone has a molecular weight of 425.50 g/mol, XLogP of 0.88, 4 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]pyrrolidin-2-yl]-(4-ethyl-1,4-diazepan-1-yl)methanone is sourced from PubChem (CID 174296292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).