8-(6-cyclopropyl-2-methyl-3-pyridinyl)-N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine

C23H21FN6O — CID 121412636

IUPAC8-(6-cyclopropyl-2-methyl-3-pyridinyl)-N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine
SMILESCc1nc(C2CC2)ccc1-c1cnc(NCc2c(F)ccc3c2CCO3)n2cnnc12
InChIInChI=1S/C23H21FN6O/c1-13-15(4-6-20(28-13)14-2-3-14)18-11-26-23(30-12-27-29-22(18)30)25-10-17-16-8-9-31-21(16)7-5-19(17)24/h4-7,11-12,14H,2-3,8-10H2,1H3,(H,25,26)
InChIKeyDBKOXSUBPPSSOQ-UHFFFAOYSA-N
MW416.46 g/mol
LogP4.06
Rot. Bonds5

About 8-(6-cyclopropyl-2-methyl-3-pyridinyl)-N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine

8-(6-cyclopropyl-2-methyl-3-pyridinyl)-N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine (PubChem CID 121412636) has the molecular formula C23H21FN6O and a molecular weight of 416.46 g/mol. Its IUPAC name is 8-(6-cyclopropyl-2-methyl-3-pyridinyl)-N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine.

Molecular Properties

Compound Name8-(6-cyclopropyl-2-methyl-3-pyridinyl)-N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine
PubChem CID121412636
Molecular FormulaC23H21FN6O
Molecular Weight416.46 g/mol
Exact Mass416.18
IUPAC Name8-(6-cyclopropyl-2-methyl-3-pyridinyl)-N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine
SMILESCc1nc(C2CC2)ccc1-c1cnc(NCc2c(F)ccc3c2CCO3)n2cnnc12
InChIInChI=1S/C23H21FN6O/c1-13-15(4-6-20(28-13)14-2-3-14)18-11-26-23(30-12-27-29-22(18)30)25-10-17-16-8-9-31-21(16)7-5-19(17)24/h4-7,11-12,14H,2-3,8-10H2,1H3,(H,25,26)
InChIKeyDBKOXSUBPPSSOQ-UHFFFAOYSA-N
XLogP4.06
TPSA77.23 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.46
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 8-(6-cyclopropyl-2-methyl-3-pyridinyl)-N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-(6-cyclopropyl-2-methyl-3-pyridinyl)-N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine?
The IUPAC name of 8-(6-cyclopropyl-2-methyl-3-pyridinyl)-N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine (CID 121412636) is 8-(6-cyclopropyl-2-methyl-3-pyridinyl)-N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine.
What is the SMILES notation for 8-(6-cyclopropyl-2-methyl-3-pyridinyl)-N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine?
The canonical SMILES for 8-(6-cyclopropyl-2-methyl-3-pyridinyl)-N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine is Cc1nc(C2CC2)ccc1-c1cnc(NCc2c(F)ccc3c2CCO3)n2cnnc12.
What is the InChIKey of 8-(6-cyclopropyl-2-methyl-3-pyridinyl)-N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine?
The InChIKey is DBKOXSUBPPSSOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21FN6O/c1-13-15(4-6-20(28-13)14-2-3-14)18-11-26-23(30-12-27-29-22(18)30)25-10-17-16-8-9-31-21(16)7-5-19(17)24/h4-7,11-12,14H,2-3,8-10H2,1H3,(H,25,26).
What are the key properties of 8-(6-cyclopropyl-2-methyl-3-pyridinyl)-N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine?
8-(6-cyclopropyl-2-methyl-3-pyridinyl)-N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine has a molecular weight of 416.46 g/mol, XLogP of 4.06, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(6-cyclopropyl-2-methyl-3-pyridinyl)-N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine is sourced from PubChem (CID 121412636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).