4-[[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]methyl]-2,3-dihydrochromen-4-ol

C16H17N5O2 — CID 138989169

IUPAC4-[[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]methyl]-2,3-dihydrochromen-4-ol
SMILESCn1ncc2c(NCC3(O)CCOc4ccccc43)ncnc21
InChIInChI=1S/C16H17N5O2/c1-21-15-11(8-20-21)14(18-10-19-15)17-9-16(22)6-7-23-13-5-3-2-4-12(13)16/h2-5,8,10,22H,6-7,9H2,1H3,(H,17,18,19)
InChIKeyGPOVZNUORIBDPD-UHFFFAOYSA-N
MW311.35 g/mol
LogP1.45
Rot. Bonds3

About 4-[[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]methyl]-2,3-dihydrochromen-4-ol

4-[[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]methyl]-2,3-dihydrochromen-4-ol (PubChem CID 138989169) has the molecular formula C16H17N5O2 and a molecular weight of 311.35 g/mol. Its IUPAC name is 4-[[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]methyl]-2,3-dihydrochromen-4-ol.

Molecular Properties

Compound Name4-[[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]methyl]-2,3-dihydrochromen-4-ol
PubChem CID138989169
Molecular FormulaC16H17N5O2
Molecular Weight311.35 g/mol
Exact Mass311.14
IUPAC Name4-[[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]methyl]-2,3-dihydrochromen-4-ol
SMILESCn1ncc2c(NCC3(O)CCOc4ccccc43)ncnc21
InChIInChI=1S/C16H17N5O2/c1-21-15-11(8-20-21)14(18-10-19-15)17-9-16(22)6-7-23-13-5-3-2-4-12(13)16/h2-5,8,10,22H,6-7,9H2,1H3,(H,17,18,19)
InChIKeyGPOVZNUORIBDPD-UHFFFAOYSA-N
XLogP1.45
TPSA85.09 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.35
LogP ≤ 51.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]methyl]-2,3-dihydrochromen-4-ol?
The IUPAC name of 4-[[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]methyl]-2,3-dihydrochromen-4-ol (CID 138989169) is 4-[[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]methyl]-2,3-dihydrochromen-4-ol.
What is the SMILES notation for 4-[[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]methyl]-2,3-dihydrochromen-4-ol?
The canonical SMILES for 4-[[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]methyl]-2,3-dihydrochromen-4-ol is Cn1ncc2c(NCC3(O)CCOc4ccccc43)ncnc21.
What is the InChIKey of 4-[[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]methyl]-2,3-dihydrochromen-4-ol?
The InChIKey is GPOVZNUORIBDPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N5O2/c1-21-15-11(8-20-21)14(18-10-19-15)17-9-16(22)6-7-23-13-5-3-2-4-12(13)16/h2-5,8,10,22H,6-7,9H2,1H3,(H,17,18,19).
What are the key properties of 4-[[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]methyl]-2,3-dihydrochromen-4-ol?
4-[[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]methyl]-2,3-dihydrochromen-4-ol has a molecular weight of 311.35 g/mol, XLogP of 1.45, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]methyl]-2,3-dihydrochromen-4-ol is sourced from PubChem (CID 138989169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).