2-[[2-methyl-2-[4-[(2-methyl-7-phenylpyrazolo[1,5-a]pyrimidin-5-yl)carbamoyl]phenyl]propyl]amino]-2-oxoacetic acid

C26H25N5O4 — CID 67064797

IUPAC2-[[2-methyl-2-[4-[(2-methyl-7-phenylpyrazolo[1,5-a]pyrimidin-5-yl)carbamoyl]phenyl]propyl]amino]-2-oxoacetic acid
SMILESCc1cc2nc(NC(=O)c3ccc(C(C)(C)CNC(=O)C(=O)O)cc3)cc(-c3ccccc3)n2n1
InChIInChI=1S/C26H25N5O4/c1-16-13-22-28-21(14-20(31(22)30-16)17-7-5-4-6-8-17)29-23(32)18-9-11-19(12-10-18)26(2,3)15-27-24(33)25(34)35/h4-14H,15H2,1-3H3,(H,27,33)(H,34,35)(H,28,29,32)
InChIKeyPYYFYZRKFYCTAZ-UHFFFAOYSA-N
MW471.52 g/mol
LogP3.44
Rot. Bonds6

About 2-[[2-methyl-2-[4-[(2-methyl-7-phenylpyrazolo[1,5-a]pyrimidin-5-yl)carbamoyl]phenyl]propyl]amino]-2-oxoacetic acid

2-[[2-methyl-2-[4-[(2-methyl-7-phenylpyrazolo[1,5-a]pyrimidin-5-yl)carbamoyl]phenyl]propyl]amino]-2-oxoacetic acid (PubChem CID 67064797) has the molecular formula C26H25N5O4 and a molecular weight of 471.52 g/mol. Its IUPAC name is 2-[[2-methyl-2-[4-[(2-methyl-7-phenylpyrazolo[1,5-a]pyrimidin-5-yl)carbamoyl]phenyl]propyl]amino]-2-oxoacetic acid.

Molecular Properties

Compound Name2-[[2-methyl-2-[4-[(2-methyl-7-phenylpyrazolo[1,5-a]pyrimidin-5-yl)carbamoyl]phenyl]propyl]amino]-2-oxoacetic acid
PubChem CID67064797
Molecular FormulaC26H25N5O4
Molecular Weight471.52 g/mol
Exact Mass471.19
IUPAC Name2-[[2-methyl-2-[4-[(2-methyl-7-phenylpyrazolo[1,5-a]pyrimidin-5-yl)carbamoyl]phenyl]propyl]amino]-2-oxoacetic acid
SMILESCc1cc2nc(NC(=O)c3ccc(C(C)(C)CNC(=O)C(=O)O)cc3)cc(-c3ccccc3)n2n1
InChIInChI=1S/C26H25N5O4/c1-16-13-22-28-21(14-20(31(22)30-16)17-7-5-4-6-8-17)29-23(32)18-9-11-19(12-10-18)26(2,3)15-27-24(33)25(34)35/h4-14H,15H2,1-3H3,(H,27,33)(H,34,35)(H,28,29,32)
InChIKeyPYYFYZRKFYCTAZ-UHFFFAOYSA-N
XLogP3.44
TPSA125.69 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.52
LogP ≤ 53.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[(2S)-1,2-dihydroxypropan-2-yl]-N-(2-methyl-7-phenylpyrazolo[1,5-a]pyrimidin-5-yl)benzamide
CID 51348183
4-(2,3-dihydroxypentan-2-yl)-N-(2-methyl-7-phenylpyrazolo[1,5-a]pyrimidin-5-yl)benzamide
CID 75628494
4-bromo-N-(2-methyl-7-phenylpyrazolo[1,5-a]pyrimidin-5-yl)benzamide
CID 67082901
5-[(2R)-1,2-dihydroxypropan-2-yl]-N-(2-methyl-7-phenylpyrazolo[1,5-a]pyrimidin-5-yl)pyridine-2-carboxamide
CID 51348474
4-(3-cyclopropyl-1,1,1-trifluoro-2,3-dihydroxypropan-2-yl)-N-(2-methyl-7-phenylpyrazolo[1,5-a]pyrimidin-5-yl)benzamide
CID 75628651
trans-(1R,2R)-N-(2-methyl-7-phenylpyrazolo[1,5-a]pyrimidin-5-yl)-2-phenylcyclopropane-1-carboxamide
CID 67064043
N-[7-(5-chlorothiophen-2-yl)-2-methylpyrazolo[1,5-a]pyrimidin-5-yl]-4-(2-hydroxypropan-2-yl)benzamide
CID 67064650
N-[7-(2,3-dihydro-1-benzofuran-5-yl)-2-methylpyrazolo[1,5-a]pyrimidin-5-yl]-4-(2-hydroxypropan-2-yl)benzamide
CID 66878496
2-methyl-5,7-diphenylpyrazolo[1,5-a]pyrimidine
CID 788729
N-ethyl-1-[5-[[4-(2-hydroxypropan-2-yl)benzoyl]amino]-2-methylpyrazolo[1,5-a]pyrimidin-7-yl]piperidine-4-carboxamide
CID 66896932
N-[7-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-methylpyrazolo[1,5-a]pyrimidin-5-yl]-4-(2-hydroxypropan-2-yl)benzamide
CID 67064656
4-[5-[[4-(2-hydroxypropan-2-yl)benzoyl]amino]-2-methylpyrazolo[1,5-a]pyrimidin-7-yl]piperazine-1-sulfinic acid
CID 70961380

Frequently Asked Questions

What is the IUPAC name of 2-[[2-methyl-2-[4-[(2-methyl-7-phenylpyrazolo[1,5-a]pyrimidin-5-yl)carbamoyl]phenyl]propyl]amino]-2-oxoacetic acid?
The IUPAC name of 2-[[2-methyl-2-[4-[(2-methyl-7-phenylpyrazolo[1,5-a]pyrimidin-5-yl)carbamoyl]phenyl]propyl]amino]-2-oxoacetic acid (CID 67064797) is 2-[[2-methyl-2-[4-[(2-methyl-7-phenylpyrazolo[1,5-a]pyrimidin-5-yl)carbamoyl]phenyl]propyl]amino]-2-oxoacetic acid.
What is the SMILES notation for 2-[[2-methyl-2-[4-[(2-methyl-7-phenylpyrazolo[1,5-a]pyrimidin-5-yl)carbamoyl]phenyl]propyl]amino]-2-oxoacetic acid?
The canonical SMILES for 2-[[2-methyl-2-[4-[(2-methyl-7-phenylpyrazolo[1,5-a]pyrimidin-5-yl)carbamoyl]phenyl]propyl]amino]-2-oxoacetic acid is Cc1cc2nc(NC(=O)c3ccc(C(C)(C)CNC(=O)C(=O)O)cc3)cc(-c3ccccc3)n2n1.
What is the InChIKey of 2-[[2-methyl-2-[4-[(2-methyl-7-phenylpyrazolo[1,5-a]pyrimidin-5-yl)carbamoyl]phenyl]propyl]amino]-2-oxoacetic acid?
The InChIKey is PYYFYZRKFYCTAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N5O4/c1-16-13-22-28-21(14-20(31(22)30-16)17-7-5-4-6-8-17)29-23(32)18-9-11-19(12-10-18)26(2,3)15-27-24(33)25(34)35/h4-14H,15H2,1-3H3,(H,27,33)(H,34,35)(H,28,29,32).
What are the key properties of 2-[[2-methyl-2-[4-[(2-methyl-7-phenylpyrazolo[1,5-a]pyrimidin-5-yl)carbamoyl]phenyl]propyl]amino]-2-oxoacetic acid?
2-[[2-methyl-2-[4-[(2-methyl-7-phenylpyrazolo[1,5-a]pyrimidin-5-yl)carbamoyl]phenyl]propyl]amino]-2-oxoacetic acid has a molecular weight of 471.52 g/mol, XLogP of 3.44, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-methyl-2-[4-[(2-methyl-7-phenylpyrazolo[1,5-a]pyrimidin-5-yl)carbamoyl]phenyl]propyl]amino]-2-oxoacetic acid is sourced from PubChem (CID 67064797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).