4-[[[2-amino-7-[[3-[(2-amino-3,4-dioxocyclobuten-1-yl)amino]-4-fluorophenyl]methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5-carbonyl]amino]methyl]-2-methylbenzoic acid

C27H22FN9O6 — CID 90904729

IUPAC4-[[[2-amino-7-[[3-[(2-amino-3,4-dioxocyclobuten-1-yl)amino]-4-fluorophenyl]methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5-carbonyl]amino]methyl]-2-methylbenzoic acid
SMILESCc1cc(CNC(=O)c2cc(C(=O)NCc3ccc(F)c(Nc4c(N)c(=O)c4=O)c3)n3nc(N)nc3n2)ccc1C(=O)O
InChIInChI=1S/C27H22FN9O6/c1-11-6-12(2-4-14(11)25(42)43)9-31-23(40)17-8-18(37-27(34-17)35-26(30)36-37)24(41)32-10-13-3-5-15(28)16(7-13)33-20-19(29)21(38)22(20)39/h2-8,33H,9-10,29H2,1H3,(H2,30,36)(H,31,40)(H,32,41)(H,42,43)
InChIKeyBDCQLWXRVYMSRP-UHFFFAOYSA-N
MW587.53 g/mol
LogP0.63
Rot. Bonds9

About 4-[[[2-amino-7-[[3-[(2-amino-3,4-dioxocyclobuten-1-yl)amino]-4-fluorophenyl]methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5-carbonyl]amino]methyl]-2-methylbenzoic acid

4-[[[2-amino-7-[[3-[(2-amino-3,4-dioxocyclobuten-1-yl)amino]-4-fluorophenyl]methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5-carbonyl]amino]methyl]-2-methylbenzoic acid (PubChem CID 90904729) has the molecular formula C27H22FN9O6 and a molecular weight of 587.53 g/mol. Its IUPAC name is 4-[[[2-amino-7-[[3-[(2-amino-3,4-dioxocyclobuten-1-yl)amino]-4-fluorophenyl]methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5-carbonyl]amino]methyl]-2-methylbenzoic acid.

Molecular Properties

Compound Name4-[[[2-amino-7-[[3-[(2-amino-3,4-dioxocyclobuten-1-yl)amino]-4-fluorophenyl]methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5-carbonyl]amino]methyl]-2-methylbenzoic acid
PubChem CID90904729
Molecular FormulaC27H22FN9O6
Molecular Weight587.53 g/mol
Exact Mass587.17
IUPAC Name4-[[[2-amino-7-[[3-[(2-amino-3,4-dioxocyclobuten-1-yl)amino]-4-fluorophenyl]methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5-carbonyl]amino]methyl]-2-methylbenzoic acid
SMILESCc1cc(CNC(=O)c2cc(C(=O)NCc3ccc(F)c(Nc4c(N)c(=O)c4=O)c3)n3nc(N)nc3n2)ccc1C(=O)O
InChIInChI=1S/C27H22FN9O6/c1-11-6-12(2-4-14(11)25(42)43)9-31-23(40)17-8-18(37-27(34-17)35-26(30)36-37)24(41)32-10-13-3-5-15(28)16(7-13)33-20-19(29)21(38)22(20)39/h2-8,33H,9-10,29H2,1H3,(H2,30,36)(H,31,40)(H,32,41)(H,42,43)
InChIKeyBDCQLWXRVYMSRP-UHFFFAOYSA-N
XLogP0.63
TPSA236.79 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500587.53
LogP ≤ 50.63
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 4-[[[2-amino-7-[[3-[(2-amino-3,4-dioxocyclobuten-1-yl)amino]-4-fluorophenyl]methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5-carbonyl]amino]methyl]-2-methylbenzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[[2-amino-7-[[3-[(2-amino-3,4-dioxocyclobuten-1-yl)amino]-4-fluorophenyl]methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5-carbonyl]amino]methyl]-2-methylbenzoic acid?
The IUPAC name of 4-[[[2-amino-7-[[3-[(2-amino-3,4-dioxocyclobuten-1-yl)amino]-4-fluorophenyl]methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5-carbonyl]amino]methyl]-2-methylbenzoic acid (CID 90904729) is 4-[[[2-amino-7-[[3-[(2-amino-3,4-dioxocyclobuten-1-yl)amino]-4-fluorophenyl]methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5-carbonyl]amino]methyl]-2-methylbenzoic acid.
What is the SMILES notation for 4-[[[2-amino-7-[[3-[(2-amino-3,4-dioxocyclobuten-1-yl)amino]-4-fluorophenyl]methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5-carbonyl]amino]methyl]-2-methylbenzoic acid?
The canonical SMILES for 4-[[[2-amino-7-[[3-[(2-amino-3,4-dioxocyclobuten-1-yl)amino]-4-fluorophenyl]methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5-carbonyl]amino]methyl]-2-methylbenzoic acid is Cc1cc(CNC(=O)c2cc(C(=O)NCc3ccc(F)c(Nc4c(N)c(=O)c4=O)c3)n3nc(N)nc3n2)ccc1C(=O)O.
What is the InChIKey of 4-[[[2-amino-7-[[3-[(2-amino-3,4-dioxocyclobuten-1-yl)amino]-4-fluorophenyl]methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5-carbonyl]amino]methyl]-2-methylbenzoic acid?
The InChIKey is BDCQLWXRVYMSRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22FN9O6/c1-11-6-12(2-4-14(11)25(42)43)9-31-23(40)17-8-18(37-27(34-17)35-26(30)36-37)24(41)32-10-13-3-5-15(28)16(7-13)33-20-19(29)21(38)22(20)39/h2-8,33H,9-10,29H2,1H3,(H2,30,36)(H,31,40)(H,32,41)(H,42,43).
What are the key properties of 4-[[[2-amino-7-[[3-[(2-amino-3,4-dioxocyclobuten-1-yl)amino]-4-fluorophenyl]methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5-carbonyl]amino]methyl]-2-methylbenzoic acid?
4-[[[2-amino-7-[[3-[(2-amino-3,4-dioxocyclobuten-1-yl)amino]-4-fluorophenyl]methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5-carbonyl]amino]methyl]-2-methylbenzoic acid has a molecular weight of 587.53 g/mol, XLogP of 0.63, 9 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[2-amino-7-[[3-[(2-amino-3,4-dioxocyclobuten-1-yl)amino]-4-fluorophenyl]methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5-carbonyl]amino]methyl]-2-methylbenzoic acid is sourced from PubChem (CID 90904729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).