3-amino-4-[[3-(aminomethyl)phenyl]methylamino]cyclobut-3-ene-1,2-dione;5-[[(1S)-1-(4-methoxycarbonylphenyl)ethyl]carbamoyl]pyrazolo[1,5-a]pyrimidine-7-carboxylic acid;hydrochloride

C30H30ClN7O7 — CID 158240307

IUPAC3-amino-4-[[3-(aminomethyl)phenyl]methylamino]cyclobut-3-ene-1,2-dione;5-[[(1S)-1-(4-methoxycarbonylphenyl)ethyl]carbamoyl]pyrazolo[1,5-a]pyrimidine-7-carboxylic acid;hydrochloride
SMILESCOC(=O)c1ccc([C@H](C)NC(=O)c2cc(C(=O)O)n3nccc3n2)cc1.Cl.NCc1cccc(CNc2c(N)c(=O)c2=O)c1
InChIInChI=1S/C18H16N4O5.C12H13N3O2.ClH/c1-10(11-3-5-12(6-4-11)18(26)27-2)20-16(23)13-9-14(17(24)25)22-15(21-13)7-8-19-22;13-5-7-2-1-3-8(4-7)6-15-10-9(14)11(16)12(10)17;/h3-10H,1-2H3,(H,20,23)(H,24,25);1-4,15H,5-6,13-14H2;1H/t10-;;/m0../s1
InChIKeyAZUGSXMNWQCKGQ-XRIOVQLTSA-N
MW636.07 g/mol
LogP2.06
Rot. Bonds9

About 3-amino-4-[[3-(aminomethyl)phenyl]methylamino]cyclobut-3-ene-1,2-dione;5-[[(1S)-1-(4-methoxycarbonylphenyl)ethyl]carbamoyl]pyrazolo[1,5-a]pyrimidine-7-carboxylic acid;hydrochloride

3-amino-4-[[3-(aminomethyl)phenyl]methylamino]cyclobut-3-ene-1,2-dione;5-[[(1S)-1-(4-methoxycarbonylphenyl)ethyl]carbamoyl]pyrazolo[1,5-a]pyrimidine-7-carboxylic acid;hydrochloride (PubChem CID 158240307) has the molecular formula C30H30ClN7O7 and a molecular weight of 636.07 g/mol. Its IUPAC name is 3-amino-4-[[3-(aminomethyl)phenyl]methylamino]cyclobut-3-ene-1,2-dione;5-[[(1S)-1-(4-methoxycarbonylphenyl)ethyl]carbamoyl]pyrazolo[1,5-a]pyrimidine-7-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name3-amino-4-[[3-(aminomethyl)phenyl]methylamino]cyclobut-3-ene-1,2-dione;5-[[(1S)-1-(4-methoxycarbonylphenyl)ethyl]carbamoyl]pyrazolo[1,5-a]pyrimidine-7-carboxylic acid;hydrochloride
PubChem CID158240307
Molecular FormulaC30H30ClN7O7
Molecular Weight636.07 g/mol
Exact Mass635.19
IUPAC Name3-amino-4-[[3-(aminomethyl)phenyl]methylamino]cyclobut-3-ene-1,2-dione;5-[[(1S)-1-(4-methoxycarbonylphenyl)ethyl]carbamoyl]pyrazolo[1,5-a]pyrimidine-7-carboxylic acid;hydrochloride
SMILESCOC(=O)c1ccc([C@H](C)NC(=O)c2cc(C(=O)O)n3nccc3n2)cc1.Cl.NCc1cccc(CNc2c(N)c(=O)c2=O)c1
InChIInChI=1S/C18H16N4O5.C12H13N3O2.ClH/c1-10(11-3-5-12(6-4-11)18(26)27-2)20-16(23)13-9-14(17(24)25)22-15(21-13)7-8-19-22;13-5-7-2-1-3-8(4-7)6-15-10-9(14)11(16)12(10)17;/h3-10H,1-2H3,(H,20,23)(H,24,25);1-4,15H,5-6,13-14H2;1H/t10-;;/m0../s1
InChIKeyAZUGSXMNWQCKGQ-XRIOVQLTSA-N
XLogP2.06
TPSA221.10 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.07
LogP ≤ 52.06
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 3-amino-4-[[3-(aminomethyl)phenyl]methylamino]cyclobut-3-ene-1,2-dione;5-[[(1S)-1-(4-methoxycarbonylphenyl)ethyl]carbamoyl]pyrazolo[1,5-a]pyrimidine-7-carboxylic acid;hydrochloride with MolForge

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Related Compounds

4-[(1S)-1-[[5-[[3-[[(2-amino-3,4-dioxocyclobuten-1-yl)amino]methyl]phenyl]methylcarbamoyl]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]ethyl]benzoic acid
CID 91551879
4-[(1R)-1-[[7-[[3-[[(2-amino-3,4-dioxocyclobuten-1-yl)amino]methyl]phenyl]methylcarbamoyl]-3-oxo-[1,2,4]oxadiazolo[4,3-a]pyrimidine-5-carbonyl]amino]ethyl]benzoic acid
CID 91552765
7-methoxycarbonylpyrazolo[1,5-a]pyrimidine-5-carboxylic acid;methyl 4-(aminomethyl)benzoate
CID 158478903
3-amino-4-[3-(aminomethyl)anilino]cyclobut-3-ene-1,2-dione;5-[[(1R)-2-amino-1-(4-methoxycarbonylphenyl)-2-oxoethyl]carbamoyl]-2-carbamoyl-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxylic acid;hydrochloride
CID 159733920
5-[[(1R)-1-(4-methoxycarbonylphenyl)ethyl]carbamoyl]triazolo[1,5-a]pyrimidine-7-carboxylic acid
CID 90945579
(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
2-[[3-[[(2-amino-3,4-dioxocyclobuten-1-yl)amino]methyl]phenyl]methylcarbamoyl]pyrazolo[1,5-a][1,3,5]triazine-4-carboxylic acid
CID 91239261
6-(aminomethyl)-4H-1,4-benzoxazin-3-one;methane;5-[[(1R)-1-(4-methoxycarbonylphenyl)ethyl]carbamoyl]triazolo[1,5-a]pyrimidine-7-carboxylic acid
CID 158486446
(4-fluoro-3-methylphenyl)methanamine;methane;2-[[(1R)-1-(4-methoxycarbonylphenyl)ethyl]carbamoyl]-6-oxo-7H-imidazo[1,5-a]pyrimidine-4-carboxylic acid
CID 159345378
2-[[(1R)-1-(4-methoxycarbonylphenyl)ethyl]carbamoyl]imidazo[1,5-a]pyrimidine-4-carboxylic acid
CID 90919438
4-[(1R)-1-[[5-[[3-[[(2-amino-3,4-dioxocyclobuten-1-yl)amino]methyl]-4-fluorophenyl]methylcarbamoyl]tetrazolo[1,5-a]pyrimidine-7-carbonyl]amino]ethyl]benzoic acid
CID 91258355
4-[(1R)-1-[[7-[[3-[(2-amino-3,4-dioxocyclobuten-1-yl)amino]-4-fluorophenyl]methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5-carbonyl]amino]ethyl]benzoic acid
CID 90918620

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-[[3-(aminomethyl)phenyl]methylamino]cyclobut-3-ene-1,2-dione;5-[[(1S)-1-(4-methoxycarbonylphenyl)ethyl]carbamoyl]pyrazolo[1,5-a]pyrimidine-7-carboxylic acid;hydrochloride?
The IUPAC name of 3-amino-4-[[3-(aminomethyl)phenyl]methylamino]cyclobut-3-ene-1,2-dione;5-[[(1S)-1-(4-methoxycarbonylphenyl)ethyl]carbamoyl]pyrazolo[1,5-a]pyrimidine-7-carboxylic acid;hydrochloride (CID 158240307) is 3-amino-4-[[3-(aminomethyl)phenyl]methylamino]cyclobut-3-ene-1,2-dione;5-[[(1S)-1-(4-methoxycarbonylphenyl)ethyl]carbamoyl]pyrazolo[1,5-a]pyrimidine-7-carboxylic acid;hydrochloride.
What is the SMILES notation for 3-amino-4-[[3-(aminomethyl)phenyl]methylamino]cyclobut-3-ene-1,2-dione;5-[[(1S)-1-(4-methoxycarbonylphenyl)ethyl]carbamoyl]pyrazolo[1,5-a]pyrimidine-7-carboxylic acid;hydrochloride?
The canonical SMILES for 3-amino-4-[[3-(aminomethyl)phenyl]methylamino]cyclobut-3-ene-1,2-dione;5-[[(1S)-1-(4-methoxycarbonylphenyl)ethyl]carbamoyl]pyrazolo[1,5-a]pyrimidine-7-carboxylic acid;hydrochloride is COC(=O)c1ccc([C@H](C)NC(=O)c2cc(C(=O)O)n3nccc3n2)cc1.Cl.NCc1cccc(CNc2c(N)c(=O)c2=O)c1.
What is the InChIKey of 3-amino-4-[[3-(aminomethyl)phenyl]methylamino]cyclobut-3-ene-1,2-dione;5-[[(1S)-1-(4-methoxycarbonylphenyl)ethyl]carbamoyl]pyrazolo[1,5-a]pyrimidine-7-carboxylic acid;hydrochloride?
The InChIKey is AZUGSXMNWQCKGQ-XRIOVQLTSA-N. The full InChI is InChI=1S/C18H16N4O5.C12H13N3O2.ClH/c1-10(11-3-5-12(6-4-11)18(26)27-2)20-16(23)13-9-14(17(24)25)22-15(21-13)7-8-19-22;13-5-7-2-1-3-8(4-7)6-15-10-9(14)11(16)12(10)17;/h3-10H,1-2H3,(H,20,23)(H,24,25);1-4,15H,5-6,13-14H2;1H/t10-;;/m0../s1.
What are the key properties of 3-amino-4-[[3-(aminomethyl)phenyl]methylamino]cyclobut-3-ene-1,2-dione;5-[[(1S)-1-(4-methoxycarbonylphenyl)ethyl]carbamoyl]pyrazolo[1,5-a]pyrimidine-7-carboxylic acid;hydrochloride?
3-amino-4-[[3-(aminomethyl)phenyl]methylamino]cyclobut-3-ene-1,2-dione;5-[[(1S)-1-(4-methoxycarbonylphenyl)ethyl]carbamoyl]pyrazolo[1,5-a]pyrimidine-7-carboxylic acid;hydrochloride has a molecular weight of 636.07 g/mol, XLogP of 2.06, 9 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-[[3-(aminomethyl)phenyl]methylamino]cyclobut-3-ene-1,2-dione;5-[[(1S)-1-(4-methoxycarbonylphenyl)ethyl]carbamoyl]pyrazolo[1,5-a]pyrimidine-7-carboxylic acid;hydrochloride is sourced from PubChem (CID 158240307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).