2-amino-5-[[3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carboxylic acid

C21H23N5O5 — CID 90921331

IUPAC2-amino-5-[[3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carboxylic acid
SMILESCc1cc(CNC(=O)c2cc(C(=O)O)n3nc(N)cc3n2)ccc1C(=O)OC(C)(C)C
InChIInChI=1S/C21H23N5O5/c1-11-7-12(5-6-13(11)20(30)31-21(2,3)4)10-23-18(27)14-8-15(19(28)29)26-17(24-14)9-16(22)25-26/h5-9H,10H2,1-4H3,(H2,22,25)(H,23,27)(H,28,29)
InChIKeyABRZVBDLIYRQLY-UHFFFAOYSA-N
MW425.45 g/mol
LogP2.20
Rot. Bonds5

About 2-amino-5-[[3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carboxylic acid

2-amino-5-[[3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carboxylic acid (PubChem CID 90921331) has the molecular formula C21H23N5O5 and a molecular weight of 425.45 g/mol. Its IUPAC name is 2-amino-5-[[3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carboxylic acid.

Molecular Properties

Compound Name2-amino-5-[[3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carboxylic acid
PubChem CID90921331
Molecular FormulaC21H23N5O5
Molecular Weight425.45 g/mol
Exact Mass425.17
IUPAC Name2-amino-5-[[3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carboxylic acid
SMILESCc1cc(CNC(=O)c2cc(C(=O)O)n3nc(N)cc3n2)ccc1C(=O)OC(C)(C)C
InChIInChI=1S/C21H23N5O5/c1-11-7-12(5-6-13(11)20(30)31-21(2,3)4)10-23-18(27)14-8-15(19(28)29)26-17(24-14)9-16(22)25-26/h5-9H,10H2,1-4H3,(H2,22,25)(H,23,27)(H,28,29)
InChIKeyABRZVBDLIYRQLY-UHFFFAOYSA-N
XLogP2.20
TPSA148.91 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.45
LogP ≤ 52.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

3-hydroxy-7-[[3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methylcarbamoyl]imidazo[1,2-a]pyrimidine-5-carboxylic acid
CID 136502191
2-diazenyl-5-[[3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxylic acid
CID 70322208
2-amino-5-[[3-[[(2-amino-3,4-dioxocyclobuten-1-yl)amino]methyl]-4-fluorophenyl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carboxylic acid
CID 91407126
5-[(3,4-difluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-2,7-dicarboxylic acid
CID 90695501
4-[[[5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]-2-methylbenzoic acid
CID 91178075
5-[(4-methoxycarbonylphenyl)methylcarbamoyl]triazolo[1,5-a]pyrimidine-7-carboxylic acid
CID 70320563
4-[[[5-[(3-fluoro-4-phosphanylphenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]-2-methylbenzoic acid
CID 143588654
tert-butyl 4-ethyl-2-methylbenzoate
CID 123623163
tert-butyl (1S)-1-[[7-[(3,4-difluorophenyl)methylcarbamoyl]-2-thiophen-2-ylpyrazolo[1,5-a]pyrimidine-5-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate
CID 59461845
3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]benzoic acid
CID 89444800
4-[[[2-amino-5-[[3-[[(2-amino-3,4-dioxocyclobuten-1-yl)amino]methyl]-4-fluorophenyl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]bicyclo[2.2.2]octane-1-carboxylic acid
CID 90787816
N-benzyl-2-tert-butyl-7-methylpyrazolo[1,5-a]pyrimidine-5-carboxamide
CID 24716800

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-[[3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carboxylic acid?
The IUPAC name of 2-amino-5-[[3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carboxylic acid (CID 90921331) is 2-amino-5-[[3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carboxylic acid.
What is the SMILES notation for 2-amino-5-[[3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carboxylic acid?
The canonical SMILES for 2-amino-5-[[3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carboxylic acid is Cc1cc(CNC(=O)c2cc(C(=O)O)n3nc(N)cc3n2)ccc1C(=O)OC(C)(C)C.
What is the InChIKey of 2-amino-5-[[3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carboxylic acid?
The InChIKey is ABRZVBDLIYRQLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O5/c1-11-7-12(5-6-13(11)20(30)31-21(2,3)4)10-23-18(27)14-8-15(19(28)29)26-17(24-14)9-16(22)25-26/h5-9H,10H2,1-4H3,(H2,22,25)(H,23,27)(H,28,29).
What are the key properties of 2-amino-5-[[3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carboxylic acid?
2-amino-5-[[3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carboxylic acid has a molecular weight of 425.45 g/mol, XLogP of 2.20, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-[[3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carboxylic acid is sourced from PubChem (CID 90921331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).