1-(1,3-dioxolan-2-ylmethyl)-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrazolo[3,4-d]pyrimidin-4-amine

C16H15N7O2 — CID 127046600

IUPAC1-(1,3-dioxolan-2-ylmethyl)-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrazolo[3,4-d]pyrimidin-4-amine
SMILESNc1ncnc2c1c(-c1cnc3[nH]ccc3c1)nn2CC1OCCO1
InChIInChI=1S/C16H15N7O2/c17-14-12-13(10-5-9-1-2-18-15(9)19-6-10)22-23(16(12)21-8-20-14)7-11-24-3-4-25-11/h1-2,5-6,8,11H,3-4,7H2,(H,18,19)(H2,17,20,21)
InChIKeyKMGIWAAESLFKEF-UHFFFAOYSA-N
MW337.34 g/mol
LogP1.32
Rot. Bonds3

About 1-(1,3-dioxolan-2-ylmethyl)-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrazolo[3,4-d]pyrimidin-4-amine

1-(1,3-dioxolan-2-ylmethyl)-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 127046600) has the molecular formula C16H15N7O2 and a molecular weight of 337.34 g/mol. Its IUPAC name is 1-(1,3-dioxolan-2-ylmethyl)-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound Name1-(1,3-dioxolan-2-ylmethyl)-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrazolo[3,4-d]pyrimidin-4-amine
PubChem CID127046600
Molecular FormulaC16H15N7O2
Molecular Weight337.34 g/mol
Exact Mass337.13
IUPAC Name1-(1,3-dioxolan-2-ylmethyl)-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrazolo[3,4-d]pyrimidin-4-amine
SMILESNc1ncnc2c1c(-c1cnc3[nH]ccc3c1)nn2CC1OCCO1
InChIInChI=1S/C16H15N7O2/c17-14-12-13(10-5-9-1-2-18-15(9)19-6-10)22-23(16(12)21-8-20-14)7-11-24-3-4-25-11/h1-2,5-6,8,11H,3-4,7H2,(H,18,19)(H2,17,20,21)
InChIKeyKMGIWAAESLFKEF-UHFFFAOYSA-N
XLogP1.32
TPSA116.76 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.34
LogP ≤ 51.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-(1,3-dioxolan-2-ylmethyl)-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrazolo[3,4-d]pyrimidin-4-amine?
The IUPAC name of 1-(1,3-dioxolan-2-ylmethyl)-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrazolo[3,4-d]pyrimidin-4-amine (CID 127046600) is 1-(1,3-dioxolan-2-ylmethyl)-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrazolo[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for 1-(1,3-dioxolan-2-ylmethyl)-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrazolo[3,4-d]pyrimidin-4-amine?
The canonical SMILES for 1-(1,3-dioxolan-2-ylmethyl)-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrazolo[3,4-d]pyrimidin-4-amine is Nc1ncnc2c1c(-c1cnc3[nH]ccc3c1)nn2CC1OCCO1.
What is the InChIKey of 1-(1,3-dioxolan-2-ylmethyl)-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrazolo[3,4-d]pyrimidin-4-amine?
The InChIKey is KMGIWAAESLFKEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N7O2/c17-14-12-13(10-5-9-1-2-18-15(9)19-6-10)22-23(16(12)21-8-20-14)7-11-24-3-4-25-11/h1-2,5-6,8,11H,3-4,7H2,(H,18,19)(H2,17,20,21).
What are the key properties of 1-(1,3-dioxolan-2-ylmethyl)-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrazolo[3,4-d]pyrimidin-4-amine?
1-(1,3-dioxolan-2-ylmethyl)-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 337.34 g/mol, XLogP of 1.32, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-dioxolan-2-ylmethyl)-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 127046600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).