[(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

C23H31N9O2 — CID 174296304

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-[(1-methylcyclobutyl)methyl]piperazin-1-yl]methanone
SMILESCC1(CN2CCN(C(=O)[C@@H]3CCCN3c3nc(N)n4nc(-c5ccco5)nc4n3)CC2)CCC1
InChIInChI=1S/C23H31N9O2/c1-23(7-4-8-23)15-29-10-12-30(13-11-29)19(33)16-5-2-9-31(16)21-26-20(24)32-22(27-21)25-18(28-32)17-6-3-14-34-17/h3,6,14,16H,2,4-5,7-13,15H2,1H3,(H2,24,25,26,27,28)/t16-/m0/s1
InChIKeyLWRFZNVGMNTMKX-INIZCTEOSA-N
MW465.56 g/mol
LogP1.66
Rot. Bonds5

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-[(1-methylcyclobutyl)methyl]piperazin-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-[(1-methylcyclobutyl)methyl]piperazin-1-yl]methanone (PubChem CID 174296304) has the molecular formula C23H31N9O2 and a molecular weight of 465.56 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-[(1-methylcyclobutyl)methyl]piperazin-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-[(1-methylcyclobutyl)methyl]piperazin-1-yl]methanone
PubChem CID174296304
Molecular FormulaC23H31N9O2
Molecular Weight465.56 g/mol
Exact Mass465.26
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-[(1-methylcyclobutyl)methyl]piperazin-1-yl]methanone
SMILESCC1(CN2CCN(C(=O)[C@@H]3CCCN3c3nc(N)n4nc(-c5ccco5)nc4n3)CC2)CCC1
InChIInChI=1S/C23H31N9O2/c1-23(7-4-8-23)15-29-10-12-30(13-11-29)19(33)16-5-2-9-31(16)21-26-20(24)32-22(27-21)25-18(28-32)17-6-3-14-34-17/h3,6,14,16H,2,4-5,7-13,15H2,1H3,(H2,24,25,26,27,28)/t16-/m0/s1
InChIKeyLWRFZNVGMNTMKX-INIZCTEOSA-N
XLogP1.66
TPSA121.92 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.56
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze [(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 with MolForge

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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-ethyl-1,4-diazepan-1-yl)methanone
CID 174296292
[(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
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)-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
[(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
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
2-(furan-2-yl)-5-[3-[[4-(3-nitro-4-pyridinyl)piperazin-1-yl]methyl]piperidin-1-yl]-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine
CID 169210602
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-[(1-methylcyclobutyl)methyl]piperazin-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-[(1-methylcyclobutyl)methyl]piperazin-1-yl]methanone (CID 174296304) 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-[(1-methylcyclobutyl)methyl]piperazin-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-[(1-methylcyclobutyl)methyl]piperazin-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-[(1-methylcyclobutyl)methyl]piperazin-1-yl]methanone is CC1(CN2CCN(C(=O)[C@@H]3CCCN3c3nc(N)n4nc(-c5ccco5)nc4n3)CC2)CCC1.
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-[(1-methylcyclobutyl)methyl]piperazin-1-yl]methanone?
The InChIKey is LWRFZNVGMNTMKX-INIZCTEOSA-N. The full InChI is InChI=1S/C23H31N9O2/c1-23(7-4-8-23)15-29-10-12-30(13-11-29)19(33)16-5-2-9-31(16)21-26-20(24)32-22(27-21)25-18(28-32)17-6-3-14-34-17/h3,6,14,16H,2,4-5,7-13,15H2,1H3,(H2,24,25,26,27,28)/t16-/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-[(1-methylcyclobutyl)methyl]piperazin-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-[(1-methylcyclobutyl)methyl]piperazin-1-yl]methanone has a molecular weight of 465.56 g/mol, XLogP of 1.66, 5 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-[(1-methylcyclobutyl)methyl]piperazin-1-yl]methanone is sourced from PubChem (CID 174296304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).