7-[7-[(3-chloro-4-propan-2-yloxyphenyl)methylamino]-1-methyl-3-propylpyrazolo[4,5-d]pyrimidin-5-yl]heptanoic acid

C26H36ClN5O3 — CID 23499049

IUPAC7-[7-[(3-chloro-4-propan-2-yloxyphenyl)methylamino]-1-methyl-3-propylpyrazolo[4,5-d]pyrimidin-5-yl]heptanoic acid
SMILESCCCc1nn(C)c2c(NCc3ccc(OC(C)C)c(Cl)c3)nc(CCCCCCC(=O)O)nc12
InChIInChI=1S/C26H36ClN5O3/c1-5-10-20-24-25(32(4)31-20)26(30-22(29-24)11-8-6-7-9-12-23(33)34)28-16-18-13-14-21(19(27)15-18)35-17(2)3/h13-15,17H,5-12,16H2,1-4H3,(H,33,34)(H,28,29,30)
InChIKeyWHPSVCIKSMASMV-UHFFFAOYSA-N
MW502.06 g/mol
LogP5.95
Rot. Bonds14

About 7-[7-[(3-chloro-4-propan-2-yloxyphenyl)methylamino]-1-methyl-3-propylpyrazolo[4,5-d]pyrimidin-5-yl]heptanoic acid

7-[7-[(3-chloro-4-propan-2-yloxyphenyl)methylamino]-1-methyl-3-propylpyrazolo[4,5-d]pyrimidin-5-yl]heptanoic acid (PubChem CID 23499049) has the molecular formula C26H36ClN5O3 and a molecular weight of 502.06 g/mol. Its IUPAC name is 7-[7-[(3-chloro-4-propan-2-yloxyphenyl)methylamino]-1-methyl-3-propylpyrazolo[4,5-d]pyrimidin-5-yl]heptanoic acid.

Molecular Properties

Compound Name7-[7-[(3-chloro-4-propan-2-yloxyphenyl)methylamino]-1-methyl-3-propylpyrazolo[4,5-d]pyrimidin-5-yl]heptanoic acid
PubChem CID23499049
Molecular FormulaC26H36ClN5O3
Molecular Weight502.06 g/mol
Exact Mass501.25
IUPAC Name7-[7-[(3-chloro-4-propan-2-yloxyphenyl)methylamino]-1-methyl-3-propylpyrazolo[4,5-d]pyrimidin-5-yl]heptanoic acid
SMILESCCCc1nn(C)c2c(NCc3ccc(OC(C)C)c(Cl)c3)nc(CCCCCCC(=O)O)nc12
InChIInChI=1S/C26H36ClN5O3/c1-5-10-20-24-25(32(4)31-20)26(30-22(29-24)11-8-6-7-9-12-23(33)34)28-16-18-13-14-21(19(27)15-18)35-17(2)3/h13-15,17H,5-12,16H2,1-4H3,(H,33,34)(H,28,29,30)
InChIKeyWHPSVCIKSMASMV-UHFFFAOYSA-N
XLogP5.95
TPSA102.16 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.06
LogP ≤ 55.95
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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Frequently Asked Questions

What is the IUPAC name of 7-[7-[(3-chloro-4-propan-2-yloxyphenyl)methylamino]-1-methyl-3-propylpyrazolo[4,5-d]pyrimidin-5-yl]heptanoic acid?
The IUPAC name of 7-[7-[(3-chloro-4-propan-2-yloxyphenyl)methylamino]-1-methyl-3-propylpyrazolo[4,5-d]pyrimidin-5-yl]heptanoic acid (CID 23499049) is 7-[7-[(3-chloro-4-propan-2-yloxyphenyl)methylamino]-1-methyl-3-propylpyrazolo[4,5-d]pyrimidin-5-yl]heptanoic acid.
What is the SMILES notation for 7-[7-[(3-chloro-4-propan-2-yloxyphenyl)methylamino]-1-methyl-3-propylpyrazolo[4,5-d]pyrimidin-5-yl]heptanoic acid?
The canonical SMILES for 7-[7-[(3-chloro-4-propan-2-yloxyphenyl)methylamino]-1-methyl-3-propylpyrazolo[4,5-d]pyrimidin-5-yl]heptanoic acid is CCCc1nn(C)c2c(NCc3ccc(OC(C)C)c(Cl)c3)nc(CCCCCCC(=O)O)nc12.
What is the InChIKey of 7-[7-[(3-chloro-4-propan-2-yloxyphenyl)methylamino]-1-methyl-3-propylpyrazolo[4,5-d]pyrimidin-5-yl]heptanoic acid?
The InChIKey is WHPSVCIKSMASMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36ClN5O3/c1-5-10-20-24-25(32(4)31-20)26(30-22(29-24)11-8-6-7-9-12-23(33)34)28-16-18-13-14-21(19(27)15-18)35-17(2)3/h13-15,17H,5-12,16H2,1-4H3,(H,33,34)(H,28,29,30).
What are the key properties of 7-[7-[(3-chloro-4-propan-2-yloxyphenyl)methylamino]-1-methyl-3-propylpyrazolo[4,5-d]pyrimidin-5-yl]heptanoic acid?
7-[7-[(3-chloro-4-propan-2-yloxyphenyl)methylamino]-1-methyl-3-propylpyrazolo[4,5-d]pyrimidin-5-yl]heptanoic acid has a molecular weight of 502.06 g/mol, XLogP of 5.95, 14 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[7-[(3-chloro-4-propan-2-yloxyphenyl)methylamino]-1-methyl-3-propylpyrazolo[4,5-d]pyrimidin-5-yl]heptanoic acid is sourced from PubChem (CID 23499049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).