4-[7-[(3-chloro-4-methoxyphenyl)methylamino]-1,3-dimethylpyrazolo[4,5-d]pyrimidin-5-yl]butanoic acid

C19H22ClN5O3 — CID 23499051

IUPAC4-[7-[(3-chloro-4-methoxyphenyl)methylamino]-1,3-dimethylpyrazolo[4,5-d]pyrimidin-5-yl]butanoic acid
SMILESCOc1ccc(CNc2nc(CCCC(=O)O)nc3c(C)nn(C)c23)cc1Cl
InChIInChI=1S/C19H22ClN5O3/c1-11-17-18(25(2)24-11)19(23-15(22-17)5-4-6-16(26)27)21-10-12-7-8-14(28-3)13(20)9-12/h7-9H,4-6,10H2,1-3H3,(H,26,27)(H,21,22,23)
InChIKeyJPHMVLBPIHKMGZ-UHFFFAOYSA-N
MW403.87 g/mol
LogP3.35
Rot. Bonds8

About 4-[7-[(3-chloro-4-methoxyphenyl)methylamino]-1,3-dimethylpyrazolo[4,5-d]pyrimidin-5-yl]butanoic acid

4-[7-[(3-chloro-4-methoxyphenyl)methylamino]-1,3-dimethylpyrazolo[4,5-d]pyrimidin-5-yl]butanoic acid (PubChem CID 23499051) has the molecular formula C19H22ClN5O3 and a molecular weight of 403.87 g/mol. Its IUPAC name is 4-[7-[(3-chloro-4-methoxyphenyl)methylamino]-1,3-dimethylpyrazolo[4,5-d]pyrimidin-5-yl]butanoic acid.

Molecular Properties

Compound Name4-[7-[(3-chloro-4-methoxyphenyl)methylamino]-1,3-dimethylpyrazolo[4,5-d]pyrimidin-5-yl]butanoic acid
PubChem CID23499051
Molecular FormulaC19H22ClN5O3
Molecular Weight403.87 g/mol
Exact Mass403.14
IUPAC Name4-[7-[(3-chloro-4-methoxyphenyl)methylamino]-1,3-dimethylpyrazolo[4,5-d]pyrimidin-5-yl]butanoic acid
SMILESCOc1ccc(CNc2nc(CCCC(=O)O)nc3c(C)nn(C)c23)cc1Cl
InChIInChI=1S/C19H22ClN5O3/c1-11-17-18(25(2)24-11)19(23-15(22-17)5-4-6-16(26)27)21-10-12-7-8-14(28-3)13(20)9-12/h7-9H,4-6,10H2,1-3H3,(H,26,27)(H,21,22,23)
InChIKeyJPHMVLBPIHKMGZ-UHFFFAOYSA-N
XLogP3.35
TPSA102.16 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.87
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[7-[(3-chloro-4-methoxyphenyl)methylamino]-1,3-dimethylpyrazolo[4,5-d]pyrimidin-5-yl]butanoic acid?
The IUPAC name of 4-[7-[(3-chloro-4-methoxyphenyl)methylamino]-1,3-dimethylpyrazolo[4,5-d]pyrimidin-5-yl]butanoic acid (CID 23499051) is 4-[7-[(3-chloro-4-methoxyphenyl)methylamino]-1,3-dimethylpyrazolo[4,5-d]pyrimidin-5-yl]butanoic acid.
What is the SMILES notation for 4-[7-[(3-chloro-4-methoxyphenyl)methylamino]-1,3-dimethylpyrazolo[4,5-d]pyrimidin-5-yl]butanoic acid?
The canonical SMILES for 4-[7-[(3-chloro-4-methoxyphenyl)methylamino]-1,3-dimethylpyrazolo[4,5-d]pyrimidin-5-yl]butanoic acid is COc1ccc(CNc2nc(CCCC(=O)O)nc3c(C)nn(C)c23)cc1Cl.
What is the InChIKey of 4-[7-[(3-chloro-4-methoxyphenyl)methylamino]-1,3-dimethylpyrazolo[4,5-d]pyrimidin-5-yl]butanoic acid?
The InChIKey is JPHMVLBPIHKMGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22ClN5O3/c1-11-17-18(25(2)24-11)19(23-15(22-17)5-4-6-16(26)27)21-10-12-7-8-14(28-3)13(20)9-12/h7-9H,4-6,10H2,1-3H3,(H,26,27)(H,21,22,23).
What are the key properties of 4-[7-[(3-chloro-4-methoxyphenyl)methylamino]-1,3-dimethylpyrazolo[4,5-d]pyrimidin-5-yl]butanoic acid?
4-[7-[(3-chloro-4-methoxyphenyl)methylamino]-1,3-dimethylpyrazolo[4,5-d]pyrimidin-5-yl]butanoic acid has a molecular weight of 403.87 g/mol, XLogP of 3.35, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[7-[(3-chloro-4-methoxyphenyl)methylamino]-1,3-dimethylpyrazolo[4,5-d]pyrimidin-5-yl]butanoic acid is sourced from PubChem (CID 23499051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).