5-N-[[3-[(2-amino-3,4-dioxocyclobuten-1-yl)amino]phenyl]methyl]-7-N-[(1S)-5-(5-oxo-4H-1,2,4-oxadiazol-3-yl)-2,3-dihydro-1H-inden-1-yl]-[1,2,4]triazolo[1,5-a]pyrimidine-2,5,7-tricarboxamide

C30H23N11O7 — CID 136598496

IUPAC5-N-[[3-[(2-amino-3,4-dioxocyclobuten-1-yl)amino]phenyl]methyl]-7-N-[(1S)-5-(5-oxo-4H-1,2,4-oxadiazol-3-yl)-2,3-dihydro-1H-inden-1-yl]-[1,2,4]triazolo[1,5-a]pyrimidine-2,5,7-tricarboxamide
SMILESNC(=O)c1nc2nc(C(=O)NCc3cccc(Nc4c(N)c(=O)c4=O)c3)cc(C(=O)N[C@H]3CCc4cc(-c5noc(=O)[nH]5)ccc43)n2n1
InChIInChI=1S/C30H23N11O7/c31-20-21(23(43)22(20)42)34-15-3-1-2-12(8-15)11-33-27(45)18-10-19(41-29(36-18)37-26(39-41)24(32)44)28(46)35-17-7-5-13-9-14(4-6-16(13)17)25-38-30(47)48-40-25/h1-4,6,8-10,17,34H,5,7,11,31H2,(H2,32,44)(H,33,45)(H,35,46)(H,38,40,47)/t17-/m0/s1
InChIKeyUYDMVJVPVGPKME-KRWDZBQOSA-N
MW649.58 g/mol
LogP-0.16
Rot. Bonds9

About 5-N-[[3-[(2-amino-3,4-dioxocyclobuten-1-yl)amino]phenyl]methyl]-7-N-[(1S)-5-(5-oxo-4H-1,2,4-oxadiazol-3-yl)-2,3-dihydro-1H-inden-1-yl]-[1,2,4]triazolo[1,5-a]pyrimidine-2,5,7-tricarboxamide

5-N-[[3-[(2-amino-3,4-dioxocyclobuten-1-yl)amino]phenyl]methyl]-7-N-[(1S)-5-(5-oxo-4H-1,2,4-oxadiazol-3-yl)-2,3-dihydro-1H-inden-1-yl]-[1,2,4]triazolo[1,5-a]pyrimidine-2,5,7-tricarboxamide (PubChem CID 136598496) has the molecular formula C30H23N11O7 and a molecular weight of 649.58 g/mol. Its IUPAC name is 5-N-[[3-[(2-amino-3,4-dioxocyclobuten-1-yl)amino]phenyl]methyl]-7-N-[(1S)-5-(5-oxo-4H-1,2,4-oxadiazol-3-yl)-2,3-dihydro-1H-inden-1-yl]-[1,2,4]triazolo[1,5-a]pyrimidine-2,5,7-tricarboxamide.

Molecular Properties

Compound Name5-N-[[3-[(2-amino-3,4-dioxocyclobuten-1-yl)amino]phenyl]methyl]-7-N-[(1S)-5-(5-oxo-4H-1,2,4-oxadiazol-3-yl)-2,3-dihydro-1H-inden-1-yl]-[1,2,4]triazolo[1,5-a]pyrimidine-2,5,7-tricarboxamide
PubChem CID136598496
Molecular FormulaC30H23N11O7
Molecular Weight649.58 g/mol
Exact Mass649.18
IUPAC Name5-N-[[3-[(2-amino-3,4-dioxocyclobuten-1-yl)amino]phenyl]methyl]-7-N-[(1S)-5-(5-oxo-4H-1,2,4-oxadiazol-3-yl)-2,3-dihydro-1H-inden-1-yl]-[1,2,4]triazolo[1,5-a]pyrimidine-2,5,7-tricarboxamide
SMILESNC(=O)c1nc2nc(C(=O)NCc3cccc(Nc4c(N)c(=O)c4=O)c3)cc(C(=O)N[C@H]3CCc4cc(-c5noc(=O)[nH]5)ccc43)n2n1
InChIInChI=1S/C30H23N11O7/c31-20-21(23(43)22(20)42)34-15-3-1-2-12(8-15)11-33-27(45)18-10-19(41-29(36-18)37-26(39-41)24(32)44)28(46)35-17-7-5-13-9-14(4-6-16(13)17)25-38-30(47)48-40-25/h1-4,6,8-10,17,34H,5,7,11,31H2,(H2,32,44)(H,33,45)(H,35,46)(H,38,40,47)/t17-/m0/s1
InChIKeyUYDMVJVPVGPKME-KRWDZBQOSA-N
XLogP-0.16
TPSA275.45 Ų
H-Bond Donors6
H-Bond Acceptors14
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500649.58
LogP ≤ 5-0.16
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze 5-N-[[3-[(2-amino-3,4-dioxocyclobuten-1-yl)amino]phenyl]methyl]-7-N-[(1S)-5-(5-oxo-4H-1,2,4-oxadiazol-3-yl)-2,3-dihydro-1H-inden-1-yl]-[1,2,4]triazolo[1,5-a]pyrimidine-2,5,7-tricarboxamide with MolForge

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Related Compounds

7-N-[[3-[[(2-amino-3,4-dioxocyclobuten-1-yl)amino]methyl]phenyl]methyl]-5-N-[(1S)-5-(5-oxo-4H-1,2,4-oxadiazol-3-yl)-2,3-dihydro-1H-inden-1-yl]-3-sulfanylidene-[1,2,4]oxadiazolo[4,3-a]pyrimidine-5,7-dicarboxamide
CID 136658979
3-hydroxy-7-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5-N-[(1S)-5-(5-oxo-4H-1,2,4-oxadiazol-3-yl)-2,3-dihydro-1H-inden-1-yl]imidazo[1,2-a]pyrimidine-5,7-dicarboxamide
CID 136502186
(1S)-1-[[7-[[3-[[(2-amino-3,4-dioxocyclobuten-1-yl)amino]methyl]phenyl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-5-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid
CID 91550413
(1S)-1-[[7-[[3-[[(2-amino-3,4-dioxocyclobuten-1-yl)amino]methyl]phenyl]methylcarbamoyl]imidazo[1,2-a]pyrimidine-5-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid
CID 91363141
6-N-[[1-[2-(methylamino)-3,4-dioxocyclobuten-1-yl]indazol-6-yl]methyl]-4-N-[5-(5-oxo-4H-1,2,4-oxadiazol-3-yl)-2,3-dihydro-1H-inden-1-yl]pyrimidine-4,6-dicarboxamide
CID 143272704
3-amino-4-[[5-(aminomethyl)-2-fluorophenyl]methylamino]cyclobut-3-ene-1,2-dione;5-[[(1S)-5-(5-oxo-4H-1,2,4-oxadiazol-3-yl)-2,3-dihydro-1H-inden-1-yl]carbamoyl]triazolo[1,5-a]pyrimidine-7-carboxylic acid;hydrochloride
CID 159789981
(1S)-1-[[5-[[3-[[(2-amino-3,4-dioxocyclobuten-1-yl)amino]methyl]phenyl]methylcarbamoyl]-3-hydroxyimidazo[1,2-a]pyrimidine-7-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid
CID 91061103
(1S)-1-[[7-[[3-[(2-amino-3,4-dioxocyclobuten-1-yl)amino]-4-fluorophenyl]methylcarbamoyl]-3-sulfanylidene-[1,2,4]oxadiazolo[4,3-a]pyrimidine-5-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid
CID 90912494
7-N-[[3-[[(2-amino-3,4-dioxocyclobuten-1-yl)amino]methyl]-4-fluorophenyl]methyl]-5-N-[(1S)-5-carbamoyl-2,3-dihydro-1H-inden-1-yl]imidazo[1,2-a]pyrimidine-5,7-dicarboxamide
CID 143343766
6-N-[[4-(2-amino-3,4-dioxocyclobuten-1-yl)-2,3-dihydro-1,4-benzoxazin-6-yl]methyl]-4-N-[(1S)-5-(1H-1,2,4-triazol-5-yl)-2,3-dihydro-1H-inden-1-yl]pyrimidine-4,6-dicarboxamide
CID 58687018
(1S)-1-[[5-[[3-[[(2-amino-3,4-dioxocyclobuten-1-yl)amino]methyl]-4-fluorophenyl]methylcarbamoyl]-3-oxo-[1,2,4]oxadiazolo[4,3-a]pyrimidine-7-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid
CID 91549459
2-amino-6-N-[(4-fluoro-3-methylphenyl)methyl]-4-N-[(1S)-5-(1H-1,2,4-triazol-5-yl)-2,3-dihydro-1H-inden-1-yl]pyrimidine-4,6-dicarboxamide
CID 58686442

Frequently Asked Questions

What is the IUPAC name of 5-N-[[3-[(2-amino-3,4-dioxocyclobuten-1-yl)amino]phenyl]methyl]-7-N-[(1S)-5-(5-oxo-4H-1,2,4-oxadiazol-3-yl)-2,3-dihydro-1H-inden-1-yl]-[1,2,4]triazolo[1,5-a]pyrimidine-2,5,7-tricarboxamide?
The IUPAC name of 5-N-[[3-[(2-amino-3,4-dioxocyclobuten-1-yl)amino]phenyl]methyl]-7-N-[(1S)-5-(5-oxo-4H-1,2,4-oxadiazol-3-yl)-2,3-dihydro-1H-inden-1-yl]-[1,2,4]triazolo[1,5-a]pyrimidine-2,5,7-tricarboxamide (CID 136598496) is 5-N-[[3-[(2-amino-3,4-dioxocyclobuten-1-yl)amino]phenyl]methyl]-7-N-[(1S)-5-(5-oxo-4H-1,2,4-oxadiazol-3-yl)-2,3-dihydro-1H-inden-1-yl]-[1,2,4]triazolo[1,5-a]pyrimidine-2,5,7-tricarboxamide.
What is the SMILES notation for 5-N-[[3-[(2-amino-3,4-dioxocyclobuten-1-yl)amino]phenyl]methyl]-7-N-[(1S)-5-(5-oxo-4H-1,2,4-oxadiazol-3-yl)-2,3-dihydro-1H-inden-1-yl]-[1,2,4]triazolo[1,5-a]pyrimidine-2,5,7-tricarboxamide?
The canonical SMILES for 5-N-[[3-[(2-amino-3,4-dioxocyclobuten-1-yl)amino]phenyl]methyl]-7-N-[(1S)-5-(5-oxo-4H-1,2,4-oxadiazol-3-yl)-2,3-dihydro-1H-inden-1-yl]-[1,2,4]triazolo[1,5-a]pyrimidine-2,5,7-tricarboxamide is NC(=O)c1nc2nc(C(=O)NCc3cccc(Nc4c(N)c(=O)c4=O)c3)cc(C(=O)N[C@H]3CCc4cc(-c5noc(=O)[nH]5)ccc43)n2n1.
What is the InChIKey of 5-N-[[3-[(2-amino-3,4-dioxocyclobuten-1-yl)amino]phenyl]methyl]-7-N-[(1S)-5-(5-oxo-4H-1,2,4-oxadiazol-3-yl)-2,3-dihydro-1H-inden-1-yl]-[1,2,4]triazolo[1,5-a]pyrimidine-2,5,7-tricarboxamide?
The InChIKey is UYDMVJVPVGPKME-KRWDZBQOSA-N. The full InChI is InChI=1S/C30H23N11O7/c31-20-21(23(43)22(20)42)34-15-3-1-2-12(8-15)11-33-27(45)18-10-19(41-29(36-18)37-26(39-41)24(32)44)28(46)35-17-7-5-13-9-14(4-6-16(13)17)25-38-30(47)48-40-25/h1-4,6,8-10,17,34H,5,7,11,31H2,(H2,32,44)(H,33,45)(H,35,46)(H,38,40,47)/t17-/m0/s1.
What are the key properties of 5-N-[[3-[(2-amino-3,4-dioxocyclobuten-1-yl)amino]phenyl]methyl]-7-N-[(1S)-5-(5-oxo-4H-1,2,4-oxadiazol-3-yl)-2,3-dihydro-1H-inden-1-yl]-[1,2,4]triazolo[1,5-a]pyrimidine-2,5,7-tricarboxamide?
5-N-[[3-[(2-amino-3,4-dioxocyclobuten-1-yl)amino]phenyl]methyl]-7-N-[(1S)-5-(5-oxo-4H-1,2,4-oxadiazol-3-yl)-2,3-dihydro-1H-inden-1-yl]-[1,2,4]triazolo[1,5-a]pyrimidine-2,5,7-tricarboxamide has a molecular weight of 649.58 g/mol, XLogP of -0.16, 9 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N-[[3-[(2-amino-3,4-dioxocyclobuten-1-yl)amino]phenyl]methyl]-7-N-[(1S)-5-(5-oxo-4H-1,2,4-oxadiazol-3-yl)-2,3-dihydro-1H-inden-1-yl]-[1,2,4]triazolo[1,5-a]pyrimidine-2,5,7-tricarboxamide is sourced from PubChem (CID 136598496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).