4-chloro-1-[(3,4,5-trimethoxyphenyl)methyl]pyrazolo[5,4-d]pyrimidin-6-amine

C15H16ClN5O3 — CID 87521221

IUPAC4-chloro-1-[(3,4,5-trimethoxyphenyl)methyl]pyrazolo[5,4-d]pyrimidin-6-amine
SMILESCOc1cc(Cn2ncc3c(Cl)nc(N)nc32)cc(OC)c1OC
InChIInChI=1S/C15H16ClN5O3/c1-22-10-4-8(5-11(23-2)12(10)24-3)7-21-14-9(6-18-21)13(16)19-15(17)20-14/h4-6H,7H2,1-3H3,(H2,17,19,20)
InChIKeyRQQCVDGWRATFJV-UHFFFAOYSA-N
MW349.78 g/mol
LogP2.14
Rot. Bonds5

About 4-chloro-1-[(3,4,5-trimethoxyphenyl)methyl]pyrazolo[5,4-d]pyrimidin-6-amine

4-chloro-1-[(3,4,5-trimethoxyphenyl)methyl]pyrazolo[5,4-d]pyrimidin-6-amine (PubChem CID 87521221) has the molecular formula C15H16ClN5O3 and a molecular weight of 349.78 g/mol. Its IUPAC name is 4-chloro-1-[(3,4,5-trimethoxyphenyl)methyl]pyrazolo[5,4-d]pyrimidin-6-amine.

Molecular Properties

Compound Name4-chloro-1-[(3,4,5-trimethoxyphenyl)methyl]pyrazolo[5,4-d]pyrimidin-6-amine
PubChem CID87521221
Molecular FormulaC15H16ClN5O3
Molecular Weight349.78 g/mol
Exact Mass349.09
IUPAC Name4-chloro-1-[(3,4,5-trimethoxyphenyl)methyl]pyrazolo[5,4-d]pyrimidin-6-amine
SMILESCOc1cc(Cn2ncc3c(Cl)nc(N)nc32)cc(OC)c1OC
InChIInChI=1S/C15H16ClN5O3/c1-22-10-4-8(5-11(23-2)12(10)24-3)7-21-14-9(6-18-21)13(16)19-15(17)20-14/h4-6H,7H2,1-3H3,(H2,17,19,20)
InChIKeyRQQCVDGWRATFJV-UHFFFAOYSA-N
XLogP2.14
TPSA97.31 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.78
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-1-[(3,4,5-trimethoxyphenyl)methyl]pyrazolo[5,4-d]pyrimidin-6-amine?
The IUPAC name of 4-chloro-1-[(3,4,5-trimethoxyphenyl)methyl]pyrazolo[5,4-d]pyrimidin-6-amine (CID 87521221) is 4-chloro-1-[(3,4,5-trimethoxyphenyl)methyl]pyrazolo[5,4-d]pyrimidin-6-amine.
What is the SMILES notation for 4-chloro-1-[(3,4,5-trimethoxyphenyl)methyl]pyrazolo[5,4-d]pyrimidin-6-amine?
The canonical SMILES for 4-chloro-1-[(3,4,5-trimethoxyphenyl)methyl]pyrazolo[5,4-d]pyrimidin-6-amine is COc1cc(Cn2ncc3c(Cl)nc(N)nc32)cc(OC)c1OC.
What is the InChIKey of 4-chloro-1-[(3,4,5-trimethoxyphenyl)methyl]pyrazolo[5,4-d]pyrimidin-6-amine?
The InChIKey is RQQCVDGWRATFJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClN5O3/c1-22-10-4-8(5-11(23-2)12(10)24-3)7-21-14-9(6-18-21)13(16)19-15(17)20-14/h4-6H,7H2,1-3H3,(H2,17,19,20).
What are the key properties of 4-chloro-1-[(3,4,5-trimethoxyphenyl)methyl]pyrazolo[5,4-d]pyrimidin-6-amine?
4-chloro-1-[(3,4,5-trimethoxyphenyl)methyl]pyrazolo[5,4-d]pyrimidin-6-amine has a molecular weight of 349.78 g/mol, XLogP of 2.14, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-1-[(3,4,5-trimethoxyphenyl)methyl]pyrazolo[5,4-d]pyrimidin-6-amine is sourced from PubChem (CID 87521221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).