5-[7-[(3-methoxyphenyl)methylamino]-1-methyl-3-propylpyrazolo[4,5-d]pyrimidin-5-yl]pentanoic acid

C22H29N5O3 — CID 23499002

IUPAC5-[7-[(3-methoxyphenyl)methylamino]-1-methyl-3-propylpyrazolo[4,5-d]pyrimidin-5-yl]pentanoic acid
SMILESCCCc1nn(C)c2c(NCc3cccc(OC)c3)nc(CCCCC(=O)O)nc12
InChIInChI=1S/C22H29N5O3/c1-4-8-17-20-21(27(2)26-17)22(23-14-15-9-7-10-16(13-15)30-3)25-18(24-20)11-5-6-12-19(28)29/h7,9-10,13H,4-6,8,11-12,14H2,1-3H3,(H,28,29)(H,23,24,25)
InChIKeyUJQOVFQJAUEWFL-UHFFFAOYSA-N
MW411.51 g/mol
LogP3.73
Rot. Bonds11

About 5-[7-[(3-methoxyphenyl)methylamino]-1-methyl-3-propylpyrazolo[4,5-d]pyrimidin-5-yl]pentanoic acid

5-[7-[(3-methoxyphenyl)methylamino]-1-methyl-3-propylpyrazolo[4,5-d]pyrimidin-5-yl]pentanoic acid (PubChem CID 23499002) has the molecular formula C22H29N5O3 and a molecular weight of 411.51 g/mol. Its IUPAC name is 5-[7-[(3-methoxyphenyl)methylamino]-1-methyl-3-propylpyrazolo[4,5-d]pyrimidin-5-yl]pentanoic acid.

Molecular Properties

Compound Name5-[7-[(3-methoxyphenyl)methylamino]-1-methyl-3-propylpyrazolo[4,5-d]pyrimidin-5-yl]pentanoic acid
PubChem CID23499002
Molecular FormulaC22H29N5O3
Molecular Weight411.51 g/mol
Exact Mass411.23
IUPAC Name5-[7-[(3-methoxyphenyl)methylamino]-1-methyl-3-propylpyrazolo[4,5-d]pyrimidin-5-yl]pentanoic acid
SMILESCCCc1nn(C)c2c(NCc3cccc(OC)c3)nc(CCCCC(=O)O)nc12
InChIInChI=1S/C22H29N5O3/c1-4-8-17-20-21(27(2)26-17)22(23-14-15-9-7-10-16(13-15)30-3)25-18(24-20)11-5-6-12-19(28)29/h7,9-10,13H,4-6,8,11-12,14H2,1-3H3,(H,28,29)(H,23,24,25)
InChIKeyUJQOVFQJAUEWFL-UHFFFAOYSA-N
XLogP3.73
TPSA102.16 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.51
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[[7-[(3-chloro-4-methoxyphenyl)methylamino]-1-methyl-3-propylpyrazolo[4,5-d]pyrimidin-5-yl]methoxy]acetate
CID 11408593
2-[(3-methoxyphenyl)methylamino]acetic acid
CID 13236084
1-butyl-N-[(3-methoxyphenyl)methyl]-5-methylpyrazol-3-amine
CID 19625975
(2S)-2-[(3-methoxyphenyl)methylamino]pentanedioic acid
CID 10683241
3-[(3-methoxyphenyl)methylamino]pyrazine-2-carboxylic acid
CID 62709440
5-amino-6-[(3-methoxyphenyl)methylamino]pyridine-2-carboxylic acid
CID 114405610
6-N-ethyl-4-N-[(3-methoxyphenyl)methyl]-2,5-dimethylpyrimidine-4,6-diamine
CID 80776127
5-[[2-(3-methoxyphenyl)acetyl]amino]pentanoic acid
CID 62033755
3-(3,7-dimethyl-6-oxo-1-phenylpyrazolo[4,5-b]pyrazin-5-yl)-N-[(3-methoxyphenyl)methyl]propanamide
CID 20961125
N,N-diethyl-2-[(3-methoxyphenyl)methylamino]acetamide
CID 60690684
5-[(3-methoxyphenyl)methyl-methylamino]pentanoic acid
CID 61417598
N-[(3-methoxyphenyl)methyl]octadec-9-enamide
CID 86237122

Frequently Asked Questions

What is the IUPAC name of 5-[7-[(3-methoxyphenyl)methylamino]-1-methyl-3-propylpyrazolo[4,5-d]pyrimidin-5-yl]pentanoic acid?
The IUPAC name of 5-[7-[(3-methoxyphenyl)methylamino]-1-methyl-3-propylpyrazolo[4,5-d]pyrimidin-5-yl]pentanoic acid (CID 23499002) is 5-[7-[(3-methoxyphenyl)methylamino]-1-methyl-3-propylpyrazolo[4,5-d]pyrimidin-5-yl]pentanoic acid.
What is the SMILES notation for 5-[7-[(3-methoxyphenyl)methylamino]-1-methyl-3-propylpyrazolo[4,5-d]pyrimidin-5-yl]pentanoic acid?
The canonical SMILES for 5-[7-[(3-methoxyphenyl)methylamino]-1-methyl-3-propylpyrazolo[4,5-d]pyrimidin-5-yl]pentanoic acid is CCCc1nn(C)c2c(NCc3cccc(OC)c3)nc(CCCCC(=O)O)nc12.
What is the InChIKey of 5-[7-[(3-methoxyphenyl)methylamino]-1-methyl-3-propylpyrazolo[4,5-d]pyrimidin-5-yl]pentanoic acid?
The InChIKey is UJQOVFQJAUEWFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N5O3/c1-4-8-17-20-21(27(2)26-17)22(23-14-15-9-7-10-16(13-15)30-3)25-18(24-20)11-5-6-12-19(28)29/h7,9-10,13H,4-6,8,11-12,14H2,1-3H3,(H,28,29)(H,23,24,25).
What are the key properties of 5-[7-[(3-methoxyphenyl)methylamino]-1-methyl-3-propylpyrazolo[4,5-d]pyrimidin-5-yl]pentanoic acid?
5-[7-[(3-methoxyphenyl)methylamino]-1-methyl-3-propylpyrazolo[4,5-d]pyrimidin-5-yl]pentanoic acid has a molecular weight of 411.51 g/mol, XLogP of 3.73, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[7-[(3-methoxyphenyl)methylamino]-1-methyl-3-propylpyrazolo[4,5-d]pyrimidin-5-yl]pentanoic acid is sourced from PubChem (CID 23499002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).