2-[carboxymethyl-[1-[2-[[3-(3-chlorophenyl)pyrazolo[1,5-a]pyrimidine-5-carbonyl]amino]phenyl]piperidin-4-yl]amino]acetic acid

C28H27ClN6O5 — CID 58628265

IUPAC2-[carboxymethyl-[1-[2-[[3-(3-chlorophenyl)pyrazolo[1,5-a]pyrimidine-5-carbonyl]amino]phenyl]piperidin-4-yl]amino]acetic acid
SMILESO=C(O)CN(CC(=O)O)C1CCN(c2ccccc2NC(=O)c2ccn3ncc(-c4cccc(Cl)c4)c3n2)CC1
InChIInChI=1S/C28H27ClN6O5/c29-19-5-3-4-18(14-19)21-15-30-35-13-10-23(31-27(21)35)28(40)32-22-6-1-2-7-24(22)33-11-8-20(9-12-33)34(16-25(36)37)17-26(38)39/h1-7,10,13-15,20H,8-9,11-12,16-17H2,(H,32,40)(H,36,37)(H,38,39)
InChIKeyCPWXGBXZVYRVLR-UHFFFAOYSA-N
MW563.01 g/mol
LogP3.74
Rot. Bonds9

About 2-[carboxymethyl-[1-[2-[[3-(3-chlorophenyl)pyrazolo[1,5-a]pyrimidine-5-carbonyl]amino]phenyl]piperidin-4-yl]amino]acetic acid

2-[carboxymethyl-[1-[2-[[3-(3-chlorophenyl)pyrazolo[1,5-a]pyrimidine-5-carbonyl]amino]phenyl]piperidin-4-yl]amino]acetic acid (PubChem CID 58628265) has the molecular formula C28H27ClN6O5 and a molecular weight of 563.01 g/mol. Its IUPAC name is 2-[carboxymethyl-[1-[2-[[3-(3-chlorophenyl)pyrazolo[1,5-a]pyrimidine-5-carbonyl]amino]phenyl]piperidin-4-yl]amino]acetic acid.

Molecular Properties

Compound Name2-[carboxymethyl-[1-[2-[[3-(3-chlorophenyl)pyrazolo[1,5-a]pyrimidine-5-carbonyl]amino]phenyl]piperidin-4-yl]amino]acetic acid
PubChem CID58628265
Molecular FormulaC28H27ClN6O5
Molecular Weight563.01 g/mol
Exact Mass562.17
IUPAC Name2-[carboxymethyl-[1-[2-[[3-(3-chlorophenyl)pyrazolo[1,5-a]pyrimidine-5-carbonyl]amino]phenyl]piperidin-4-yl]amino]acetic acid
SMILESO=C(O)CN(CC(=O)O)C1CCN(c2ccccc2NC(=O)c2ccn3ncc(-c4cccc(Cl)c4)c3n2)CC1
InChIInChI=1S/C28H27ClN6O5/c29-19-5-3-4-18(14-19)21-15-30-35-13-10-23(31-27(21)35)28(40)32-22-6-1-2-7-24(22)33-11-8-20(9-12-33)34(16-25(36)37)17-26(38)39/h1-7,10,13-15,20H,8-9,11-12,16-17H2,(H,32,40)(H,36,37)(H,38,39)
InChIKeyCPWXGBXZVYRVLR-UHFFFAOYSA-N
XLogP3.74
TPSA140.37 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.01
LogP ≤ 53.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

3-(3-chlorophenyl)-N-(4-piperazin-1-ylphenyl)pyrazolo[1,5-a]pyrimidine-5-carboxamide
CID 44524414
2-[(3-Chlorophenyl)methyl]-7-[5-methyl-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-3,4-dihydropyrrolo[1,2-a]pyrazin-1-one
CID 155534129
N-[4-[2-(3-chlorophenyl)imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]benzamide
CID 59759608
N-[4-[2-(4-chlorophenyl)imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]benzamide
CID 59759685
N-[3-(3-chlorophenyl)-1-(2-morpholin-4-ylethyl)pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 70495652
N-[5-(3-chlorophenyl)-2-methyl-4-pyridinyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 70497750
N-(2-(3-chlorophenyl)pyridin-3-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 70497865
2-chloro-6-(cyclopropylamino)-N-(2-phenyl-[1,2,4]triazolo[1,5-a]pyridin-7-yl)pyridine-4-carboxamide
CID 165368559
2-chloro-N-(2-phenyl-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-6-piperidin-1-ylpyridine-4-carboxamide
CID 165414873
2-chloro-N-(2-phenyl-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-6-pyrrolidin-1-ylpyridine-4-carboxamide
CID 165414893
2-chloro-6-(dimethylamino)-N-(2-phenyl-[1,2,4]triazolo[1,5-a]pyridin-7-yl)pyridine-4-carboxamide
CID 165414906
2-chloro-6-(methylamino)-N-(2-phenyl-[1,2,4]triazolo[1,5-a]pyridin-7-yl)pyridine-4-carboxamide
CID 165414921

Frequently Asked Questions

What is the IUPAC name of 2-[carboxymethyl-[1-[2-[[3-(3-chlorophenyl)pyrazolo[1,5-a]pyrimidine-5-carbonyl]amino]phenyl]piperidin-4-yl]amino]acetic acid?
The IUPAC name of 2-[carboxymethyl-[1-[2-[[3-(3-chlorophenyl)pyrazolo[1,5-a]pyrimidine-5-carbonyl]amino]phenyl]piperidin-4-yl]amino]acetic acid (CID 58628265) is 2-[carboxymethyl-[1-[2-[[3-(3-chlorophenyl)pyrazolo[1,5-a]pyrimidine-5-carbonyl]amino]phenyl]piperidin-4-yl]amino]acetic acid.
What is the SMILES notation for 2-[carboxymethyl-[1-[2-[[3-(3-chlorophenyl)pyrazolo[1,5-a]pyrimidine-5-carbonyl]amino]phenyl]piperidin-4-yl]amino]acetic acid?
The canonical SMILES for 2-[carboxymethyl-[1-[2-[[3-(3-chlorophenyl)pyrazolo[1,5-a]pyrimidine-5-carbonyl]amino]phenyl]piperidin-4-yl]amino]acetic acid is O=C(O)CN(CC(=O)O)C1CCN(c2ccccc2NC(=O)c2ccn3ncc(-c4cccc(Cl)c4)c3n2)CC1.
What is the InChIKey of 2-[carboxymethyl-[1-[2-[[3-(3-chlorophenyl)pyrazolo[1,5-a]pyrimidine-5-carbonyl]amino]phenyl]piperidin-4-yl]amino]acetic acid?
The InChIKey is CPWXGBXZVYRVLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27ClN6O5/c29-19-5-3-4-18(14-19)21-15-30-35-13-10-23(31-27(21)35)28(40)32-22-6-1-2-7-24(22)33-11-8-20(9-12-33)34(16-25(36)37)17-26(38)39/h1-7,10,13-15,20H,8-9,11-12,16-17H2,(H,32,40)(H,36,37)(H,38,39).
What are the key properties of 2-[carboxymethyl-[1-[2-[[3-(3-chlorophenyl)pyrazolo[1,5-a]pyrimidine-5-carbonyl]amino]phenyl]piperidin-4-yl]amino]acetic acid?
2-[carboxymethyl-[1-[2-[[3-(3-chlorophenyl)pyrazolo[1,5-a]pyrimidine-5-carbonyl]amino]phenyl]piperidin-4-yl]amino]acetic acid has a molecular weight of 563.01 g/mol, XLogP of 3.74, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[carboxymethyl-[1-[2-[[3-(3-chlorophenyl)pyrazolo[1,5-a]pyrimidine-5-carbonyl]amino]phenyl]piperidin-4-yl]amino]acetic acid is sourced from PubChem (CID 58628265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).