6-(methoxymethyl)-1-methyl-N-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine

C16H17N9O — CID 56902916

IUPAC6-(methoxymethyl)-1-methyl-N-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine
SMILESCOCc1nc(NCc2nc(-c3ccncc3)n[nH]2)c2cnn(C)c2n1
InChIInChI=1S/C16H17N9O/c1-25-16-11(7-19-25)15(21-13(22-16)9-26-2)18-8-12-20-14(24-23-12)10-3-5-17-6-4-10/h3-7H,8-9H2,1-2H3,(H,18,21,22)(H,20,23,24)
InChIKeyWDNMSVGERATVBL-UHFFFAOYSA-N
MW351.37 g/mol
LogP1.30
Rot. Bonds6

About 6-(methoxymethyl)-1-methyl-N-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine

6-(methoxymethyl)-1-methyl-N-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 56902916) has the molecular formula C16H17N9O and a molecular weight of 351.37 g/mol. Its IUPAC name is 6-(methoxymethyl)-1-methyl-N-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound Name6-(methoxymethyl)-1-methyl-N-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine
PubChem CID56902916
Molecular FormulaC16H17N9O
Molecular Weight351.37 g/mol
Exact Mass351.16
IUPAC Name6-(methoxymethyl)-1-methyl-N-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine
SMILESCOCc1nc(NCc2nc(-c3ccncc3)n[nH]2)c2cnn(C)c2n1
InChIInChI=1S/C16H17N9O/c1-25-16-11(7-19-25)15(21-13(22-16)9-26-2)18-8-12-20-14(24-23-12)10-3-5-17-6-4-10/h3-7H,8-9H2,1-2H3,(H,18,21,22)(H,20,23,24)
InChIKeyWDNMSVGERATVBL-UHFFFAOYSA-N
XLogP1.30
TPSA119.32 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.37
LogP ≤ 51.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 6-(methoxymethyl)-1-methyl-N-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine?
The IUPAC name of 6-(methoxymethyl)-1-methyl-N-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine (CID 56902916) is 6-(methoxymethyl)-1-methyl-N-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for 6-(methoxymethyl)-1-methyl-N-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine?
The canonical SMILES for 6-(methoxymethyl)-1-methyl-N-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine is COCc1nc(NCc2nc(-c3ccncc3)n[nH]2)c2cnn(C)c2n1.
What is the InChIKey of 6-(methoxymethyl)-1-methyl-N-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine?
The InChIKey is WDNMSVGERATVBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N9O/c1-25-16-11(7-19-25)15(21-13(22-16)9-26-2)18-8-12-20-14(24-23-12)10-3-5-17-6-4-10/h3-7H,8-9H2,1-2H3,(H,18,21,22)(H,20,23,24).
What are the key properties of 6-(methoxymethyl)-1-methyl-N-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine?
6-(methoxymethyl)-1-methyl-N-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 351.37 g/mol, XLogP of 1.30, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(methoxymethyl)-1-methyl-N-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 56902916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).