2-[7-(5-chloro-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-5-methyl-2-[(2-pentylphenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidin-6-yl]acetic acid

C30H32ClN5O4 — CID 144532654

IUPAC2-[7-(5-chloro-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-5-methyl-2-[(2-pentylphenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidin-6-yl]acetic acid
SMILESCCCCCc1ccccc1CNC(=O)c1cc2nc(C)c(CC(=O)O)c(-c3ccc4c(c3Cl)NCCO4)n2n1
InChIInChI=1S/C30H32ClN5O4/c1-3-4-5-8-19-9-6-7-10-20(19)17-33-30(39)23-16-25-34-18(2)22(15-26(37)38)29(36(25)35-23)21-11-12-24-28(27(21)31)32-13-14-40-24/h6-7,9-12,16,32H,3-5,8,13-15,17H2,1-2H3,(H,33,39)(H,37,38)
InChIKeyJQQJVMFIRDWQIO-UHFFFAOYSA-N
MW562.07 g/mol
LogP5.45
Rot. Bonds10

About 2-[7-(5-chloro-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-5-methyl-2-[(2-pentylphenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidin-6-yl]acetic acid

2-[7-(5-chloro-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-5-methyl-2-[(2-pentylphenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidin-6-yl]acetic acid (PubChem CID 144532654) has the molecular formula C30H32ClN5O4 and a molecular weight of 562.07 g/mol. Its IUPAC name is 2-[7-(5-chloro-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-5-methyl-2-[(2-pentylphenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidin-6-yl]acetic acid.

Molecular Properties

Compound Name2-[7-(5-chloro-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-5-methyl-2-[(2-pentylphenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidin-6-yl]acetic acid
PubChem CID144532654
Molecular FormulaC30H32ClN5O4
Molecular Weight562.07 g/mol
Exact Mass561.21
IUPAC Name2-[7-(5-chloro-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-5-methyl-2-[(2-pentylphenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidin-6-yl]acetic acid
SMILESCCCCCc1ccccc1CNC(=O)c1cc2nc(C)c(CC(=O)O)c(-c3ccc4c(c3Cl)NCCO4)n2n1
InChIInChI=1S/C30H32ClN5O4/c1-3-4-5-8-19-9-6-7-10-20(19)17-33-30(39)23-16-25-34-18(2)22(15-26(37)38)29(36(25)35-23)21-11-12-24-28(27(21)31)32-13-14-40-24/h6-7,9-12,16,32H,3-5,8,13-15,17H2,1-2H3,(H,33,39)(H,37,38)
InChIKeyJQQJVMFIRDWQIO-UHFFFAOYSA-N
XLogP5.45
TPSA117.85 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.07
LogP ≤ 55.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-[7-(5-chloro-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-5-methyl-2-[(2-pentylphenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidin-6-yl]acetic acid with MolForge

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Related Compounds

(2S)-2-[2-[(2,3-dichlorophenyl)methylcarbamoyl]-7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-5-methylpyrazolo[1,5-a]pyrimidin-6-yl]-4,4-dimethylpentanoic acid
CID 71267870
2-[1-[(2,3-difluorophenyl)methyl]-6-methyl-4-(5-methyl-3,4-dihydro-2H-1,4-benzoxazin-6-yl)pyrrolo[2,3-b]pyridin-5-yl]acetic acid
CID 126659571
N-[[2-(diethylamino)-3-pyridinyl]methyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 56706974
N-(1,3-benzodioxol-5-ylmethyl)-5,7-diphenylpyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 1256671
N-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]pyridine-2-carboxamide
CID 110794329
(2S)-2-[2-[(4-fluoro-2-hydroxyphenyl)methylcarbamoyl]-7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-5-methylpyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 71267862
5-methyl-N-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]-1,2-oxazole-3-carboxamide
CID 51277216
4-N-[(2-methylphenyl)methyl]-2-N-pentylpyridine-2,4-dicarboxamide
CID 109085533
N-butyl-7-[chloro(difluoro)methyl]-5-methylpyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 19459795
methyl 4-pentylquinoline-2-carboxylate
CID 174963802
5-(1,3-benzodioxol-5-yl)-1-ethyl-N-[(2-fluorophenyl)methyl]pyrazole-3-carboxamide
CID 46104803
2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methylquinolin-3-yl]acetic acid
CID 18073383

Frequently Asked Questions

What is the IUPAC name of 2-[7-(5-chloro-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-5-methyl-2-[(2-pentylphenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidin-6-yl]acetic acid?
The IUPAC name of 2-[7-(5-chloro-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-5-methyl-2-[(2-pentylphenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidin-6-yl]acetic acid (CID 144532654) is 2-[7-(5-chloro-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-5-methyl-2-[(2-pentylphenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidin-6-yl]acetic acid.
What is the SMILES notation for 2-[7-(5-chloro-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-5-methyl-2-[(2-pentylphenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidin-6-yl]acetic acid?
The canonical SMILES for 2-[7-(5-chloro-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-5-methyl-2-[(2-pentylphenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidin-6-yl]acetic acid is CCCCCc1ccccc1CNC(=O)c1cc2nc(C)c(CC(=O)O)c(-c3ccc4c(c3Cl)NCCO4)n2n1.
What is the InChIKey of 2-[7-(5-chloro-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-5-methyl-2-[(2-pentylphenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidin-6-yl]acetic acid?
The InChIKey is JQQJVMFIRDWQIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32ClN5O4/c1-3-4-5-8-19-9-6-7-10-20(19)17-33-30(39)23-16-25-34-18(2)22(15-26(37)38)29(36(25)35-23)21-11-12-24-28(27(21)31)32-13-14-40-24/h6-7,9-12,16,32H,3-5,8,13-15,17H2,1-2H3,(H,33,39)(H,37,38).
What are the key properties of 2-[7-(5-chloro-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-5-methyl-2-[(2-pentylphenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidin-6-yl]acetic acid?
2-[7-(5-chloro-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-5-methyl-2-[(2-pentylphenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidin-6-yl]acetic acid has a molecular weight of 562.07 g/mol, XLogP of 5.45, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-(5-chloro-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-5-methyl-2-[(2-pentylphenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidin-6-yl]acetic acid is sourced from PubChem (CID 144532654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).