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

C26H25ClN6O3 — CID 58628316

IUPAC2-[[1-[2-[[3-(3-chlorophenyl)pyrazolo[1,5-a]pyrimidine-5-carbonyl]amino]phenyl]piperidin-4-yl]amino]acetic acid
SMILESO=C(O)CNC1CCN(c2ccccc2NC(=O)c2ccn3ncc(-c4cccc(Cl)c4)c3n2)CC1
InChIInChI=1S/C26H25ClN6O3/c27-18-5-3-4-17(14-18)20-15-29-33-13-10-22(30-25(20)33)26(36)31-21-6-1-2-7-23(21)32-11-8-19(9-12-32)28-16-24(34)35/h1-7,10,13-15,19,28H,8-9,11-12,16H2,(H,31,36)(H,34,35)
InChIKeyMJDIHPVFOVVFOB-UHFFFAOYSA-N
MW504.98 g/mol
LogP3.94
Rot. Bonds7

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

2-[[1-[2-[[3-(3-chlorophenyl)pyrazolo[1,5-a]pyrimidine-5-carbonyl]amino]phenyl]piperidin-4-yl]amino]acetic acid (PubChem CID 58628316) has the molecular formula C26H25ClN6O3 and a molecular weight of 504.98 g/mol. Its IUPAC name is 2-[[1-[2-[[3-(3-chlorophenyl)pyrazolo[1,5-a]pyrimidine-5-carbonyl]amino]phenyl]piperidin-4-yl]amino]acetic acid.

Molecular Properties

Compound Name2-[[1-[2-[[3-(3-chlorophenyl)pyrazolo[1,5-a]pyrimidine-5-carbonyl]amino]phenyl]piperidin-4-yl]amino]acetic acid
PubChem CID58628316
Molecular FormulaC26H25ClN6O3
Molecular Weight504.98 g/mol
Exact Mass504.17
IUPAC Name2-[[1-[2-[[3-(3-chlorophenyl)pyrazolo[1,5-a]pyrimidine-5-carbonyl]amino]phenyl]piperidin-4-yl]amino]acetic acid
SMILESO=C(O)CNC1CCN(c2ccccc2NC(=O)c2ccn3ncc(-c4cccc(Cl)c4)c3n2)CC1
InChIInChI=1S/C26H25ClN6O3/c27-18-5-3-4-17(14-18)20-15-29-33-13-10-22(30-25(20)33)26(36)31-21-6-1-2-7-23(21)32-11-8-19(9-12-32)28-16-24(34)35/h1-7,10,13-15,19,28H,8-9,11-12,16H2,(H,31,36)(H,34,35)
InChIKeyMJDIHPVFOVVFOB-UHFFFAOYSA-N
XLogP3.94
TPSA111.86 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.98
LogP ≤ 53.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[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-[[1-[2-[[3-(3-chlorophenyl)pyrazolo[1,5-a]pyrimidine-5-carbonyl]amino]phenyl]piperidin-4-yl]amino]acetic acid (CID 58628316) is 2-[[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-[[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-[[1-[2-[[3-(3-chlorophenyl)pyrazolo[1,5-a]pyrimidine-5-carbonyl]amino]phenyl]piperidin-4-yl]amino]acetic acid is O=C(O)CNC1CCN(c2ccccc2NC(=O)c2ccn3ncc(-c4cccc(Cl)c4)c3n2)CC1.
What is the InChIKey of 2-[[1-[2-[[3-(3-chlorophenyl)pyrazolo[1,5-a]pyrimidine-5-carbonyl]amino]phenyl]piperidin-4-yl]amino]acetic acid?
The InChIKey is MJDIHPVFOVVFOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25ClN6O3/c27-18-5-3-4-17(14-18)20-15-29-33-13-10-22(30-25(20)33)26(36)31-21-6-1-2-7-23(21)32-11-8-19(9-12-32)28-16-24(34)35/h1-7,10,13-15,19,28H,8-9,11-12,16H2,(H,31,36)(H,34,35).
What are the key properties of 2-[[1-[2-[[3-(3-chlorophenyl)pyrazolo[1,5-a]pyrimidine-5-carbonyl]amino]phenyl]piperidin-4-yl]amino]acetic acid?
2-[[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 504.98 g/mol, XLogP of 3.94, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[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 58628316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).