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

C20H24ClN5O3 — CID 23499009

IUPAC4-[7-[(3-chloro-4-methoxyphenyl)methylamino]-1-ethyl-3-methylpyrazolo[4,5-d]pyrimidin-5-yl]butanoic acid
SMILESCCn1nc(C)c2nc(CCCC(=O)O)nc(NCc3ccc(OC)c(Cl)c3)c21
InChIInChI=1S/C20H24ClN5O3/c1-4-26-19-18(12(2)25-26)23-16(6-5-7-17(27)28)24-20(19)22-11-13-8-9-15(29-3)14(21)10-13/h8-10H,4-7,11H2,1-3H3,(H,27,28)(H,22,23,24)
InChIKeyYGYDMXNSCWAURD-UHFFFAOYSA-N
MW417.90 g/mol
LogP3.84
Rot. Bonds9

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

4-[7-[(3-chloro-4-methoxyphenyl)methylamino]-1-ethyl-3-methylpyrazolo[4,5-d]pyrimidin-5-yl]butanoic acid (PubChem CID 23499009) has the molecular formula C20H24ClN5O3 and a molecular weight of 417.90 g/mol. Its IUPAC name is 4-[7-[(3-chloro-4-methoxyphenyl)methylamino]-1-ethyl-3-methylpyrazolo[4,5-d]pyrimidin-5-yl]butanoic acid.

Molecular Properties

Compound Name4-[7-[(3-chloro-4-methoxyphenyl)methylamino]-1-ethyl-3-methylpyrazolo[4,5-d]pyrimidin-5-yl]butanoic acid
PubChem CID23499009
Molecular FormulaC20H24ClN5O3
Molecular Weight417.90 g/mol
Exact Mass417.16
IUPAC Name4-[7-[(3-chloro-4-methoxyphenyl)methylamino]-1-ethyl-3-methylpyrazolo[4,5-d]pyrimidin-5-yl]butanoic acid
SMILESCCn1nc(C)c2nc(CCCC(=O)O)nc(NCc3ccc(OC)c(Cl)c3)c21
InChIInChI=1S/C20H24ClN5O3/c1-4-26-19-18(12(2)25-26)23-16(6-5-7-17(27)28)24-20(19)22-11-13-8-9-15(29-3)14(21)10-13/h8-10H,4-7,11H2,1-3H3,(H,27,28)(H,22,23,24)
InChIKeyYGYDMXNSCWAURD-UHFFFAOYSA-N
XLogP3.84
TPSA102.16 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.90
LogP ≤ 53.84
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-ethyl-3-methylpyrazolo[4,5-d]pyrimidin-5-yl]butanoic acid?
The IUPAC name of 4-[7-[(3-chloro-4-methoxyphenyl)methylamino]-1-ethyl-3-methylpyrazolo[4,5-d]pyrimidin-5-yl]butanoic acid (CID 23499009) is 4-[7-[(3-chloro-4-methoxyphenyl)methylamino]-1-ethyl-3-methylpyrazolo[4,5-d]pyrimidin-5-yl]butanoic acid.
What is the SMILES notation for 4-[7-[(3-chloro-4-methoxyphenyl)methylamino]-1-ethyl-3-methylpyrazolo[4,5-d]pyrimidin-5-yl]butanoic acid?
The canonical SMILES for 4-[7-[(3-chloro-4-methoxyphenyl)methylamino]-1-ethyl-3-methylpyrazolo[4,5-d]pyrimidin-5-yl]butanoic acid is CCn1nc(C)c2nc(CCCC(=O)O)nc(NCc3ccc(OC)c(Cl)c3)c21.
What is the InChIKey of 4-[7-[(3-chloro-4-methoxyphenyl)methylamino]-1-ethyl-3-methylpyrazolo[4,5-d]pyrimidin-5-yl]butanoic acid?
The InChIKey is YGYDMXNSCWAURD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24ClN5O3/c1-4-26-19-18(12(2)25-26)23-16(6-5-7-17(27)28)24-20(19)22-11-13-8-9-15(29-3)14(21)10-13/h8-10H,4-7,11H2,1-3H3,(H,27,28)(H,22,23,24).
What are the key properties of 4-[7-[(3-chloro-4-methoxyphenyl)methylamino]-1-ethyl-3-methylpyrazolo[4,5-d]pyrimidin-5-yl]butanoic acid?
4-[7-[(3-chloro-4-methoxyphenyl)methylamino]-1-ethyl-3-methylpyrazolo[4,5-d]pyrimidin-5-yl]butanoic acid has a molecular weight of 417.90 g/mol, XLogP of 3.84, 9 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-ethyl-3-methylpyrazolo[4,5-d]pyrimidin-5-yl]butanoic acid is sourced from PubChem (CID 23499009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).