5-cyclopropyl-3-(3,4-dihydro-1H-isochromen-1-ylmethyl)triazolo[4,5-d]pyrimidin-7-amine

C17H18N6O — CID 70690984

IUPAC5-cyclopropyl-3-(3,4-dihydro-1H-isochromen-1-ylmethyl)triazolo[4,5-d]pyrimidin-7-amine
SMILESNc1nc(C2CC2)nc2c1nnn2CC1OCCc2ccccc21
InChIInChI=1S/C17H18N6O/c18-15-14-17(20-16(19-15)11-5-6-11)23(22-21-14)9-13-12-4-2-1-3-10(12)7-8-24-13/h1-4,11,13H,5-9H2,(H2,18,19,20)
InChIKeyWXDJSDQPUGQRLB-UHFFFAOYSA-N
MW322.37 g/mol
LogP1.99
Rot. Bonds3

About 5-cyclopropyl-3-(3,4-dihydro-1H-isochromen-1-ylmethyl)triazolo[4,5-d]pyrimidin-7-amine

5-cyclopropyl-3-(3,4-dihydro-1H-isochromen-1-ylmethyl)triazolo[4,5-d]pyrimidin-7-amine (PubChem CID 70690984) has the molecular formula C17H18N6O and a molecular weight of 322.37 g/mol. Its IUPAC name is 5-cyclopropyl-3-(3,4-dihydro-1H-isochromen-1-ylmethyl)triazolo[4,5-d]pyrimidin-7-amine.

Molecular Properties

Compound Name5-cyclopropyl-3-(3,4-dihydro-1H-isochromen-1-ylmethyl)triazolo[4,5-d]pyrimidin-7-amine
PubChem CID70690984
Molecular FormulaC17H18N6O
Molecular Weight322.37 g/mol
Exact Mass322.15
IUPAC Name5-cyclopropyl-3-(3,4-dihydro-1H-isochromen-1-ylmethyl)triazolo[4,5-d]pyrimidin-7-amine
SMILESNc1nc(C2CC2)nc2c1nnn2CC1OCCc2ccccc21
InChIInChI=1S/C17H18N6O/c18-15-14-17(20-16(19-15)11-5-6-11)23(22-21-14)9-13-12-4-2-1-3-10(12)7-8-24-13/h1-4,11,13H,5-9H2,(H2,18,19,20)
InChIKeyWXDJSDQPUGQRLB-UHFFFAOYSA-N
XLogP1.99
TPSA91.74 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.37
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-cyclopropyl-3-(3,4-dihydro-1H-isochromen-1-ylmethyl)triazolo[4,5-d]pyrimidin-7-amine?
The IUPAC name of 5-cyclopropyl-3-(3,4-dihydro-1H-isochromen-1-ylmethyl)triazolo[4,5-d]pyrimidin-7-amine (CID 70690984) is 5-cyclopropyl-3-(3,4-dihydro-1H-isochromen-1-ylmethyl)triazolo[4,5-d]pyrimidin-7-amine.
What is the SMILES notation for 5-cyclopropyl-3-(3,4-dihydro-1H-isochromen-1-ylmethyl)triazolo[4,5-d]pyrimidin-7-amine?
The canonical SMILES for 5-cyclopropyl-3-(3,4-dihydro-1H-isochromen-1-ylmethyl)triazolo[4,5-d]pyrimidin-7-amine is Nc1nc(C2CC2)nc2c1nnn2CC1OCCc2ccccc21.
What is the InChIKey of 5-cyclopropyl-3-(3,4-dihydro-1H-isochromen-1-ylmethyl)triazolo[4,5-d]pyrimidin-7-amine?
The InChIKey is WXDJSDQPUGQRLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N6O/c18-15-14-17(20-16(19-15)11-5-6-11)23(22-21-14)9-13-12-4-2-1-3-10(12)7-8-24-13/h1-4,11,13H,5-9H2,(H2,18,19,20).
What are the key properties of 5-cyclopropyl-3-(3,4-dihydro-1H-isochromen-1-ylmethyl)triazolo[4,5-d]pyrimidin-7-amine?
5-cyclopropyl-3-(3,4-dihydro-1H-isochromen-1-ylmethyl)triazolo[4,5-d]pyrimidin-7-amine has a molecular weight of 322.37 g/mol, XLogP of 1.99, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclopropyl-3-(3,4-dihydro-1H-isochromen-1-ylmethyl)triazolo[4,5-d]pyrimidin-7-amine is sourced from PubChem (CID 70690984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).