5-N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-8-N-methyl-8-N-pyridin-4-yl-[1,2,4]triazolo[4,3-c]pyrimidine-5,8-diamine

C20H18FN7O — CID 164615617

IUPAC5-N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-8-N-methyl-8-N-pyridin-4-yl-[1,2,4]triazolo[4,3-c]pyrimidine-5,8-diamine
SMILESCN(c1ccncc1)c1cnc(NCc2c(F)ccc3c2CCO3)n2cnnc12
InChIInChI=1S/C20H18FN7O/c1-27(13-4-7-22-8-5-13)17-11-24-20(28-12-25-26-19(17)28)23-10-15-14-6-9-29-18(14)3-2-16(15)21/h2-5,7-8,11-12H,6,9-10H2,1H3,(H,23,24)
InChIKeyVPJDUAGRGRUJTR-UHFFFAOYSA-N
MW391.41 g/mol
LogP2.97
Rot. Bonds5

About 5-N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-8-N-methyl-8-N-pyridin-4-yl-[1,2,4]triazolo[4,3-c]pyrimidine-5,8-diamine

5-N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-8-N-methyl-8-N-pyridin-4-yl-[1,2,4]triazolo[4,3-c]pyrimidine-5,8-diamine (PubChem CID 164615617) has the molecular formula C20H18FN7O and a molecular weight of 391.41 g/mol. Its IUPAC name is 5-N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-8-N-methyl-8-N-pyridin-4-yl-[1,2,4]triazolo[4,3-c]pyrimidine-5,8-diamine.

Molecular Properties

Compound Name5-N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-8-N-methyl-8-N-pyridin-4-yl-[1,2,4]triazolo[4,3-c]pyrimidine-5,8-diamine
PubChem CID164615617
Molecular FormulaC20H18FN7O
Molecular Weight391.41 g/mol
Exact Mass391.16
IUPAC Name5-N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-8-N-methyl-8-N-pyridin-4-yl-[1,2,4]triazolo[4,3-c]pyrimidine-5,8-diamine
SMILESCN(c1ccncc1)c1cnc(NCc2c(F)ccc3c2CCO3)n2cnnc12
InChIInChI=1S/C20H18FN7O/c1-27(13-4-7-22-8-5-13)17-11-24-20(28-12-25-26-19(17)28)23-10-15-14-6-9-29-18(14)3-2-16(15)21/h2-5,7-8,11-12H,6,9-10H2,1H3,(H,23,24)
InChIKeyVPJDUAGRGRUJTR-UHFFFAOYSA-N
XLogP2.97
TPSA80.47 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.41
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 5-N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-8-N-methyl-8-N-pyridin-4-yl-[1,2,4]triazolo[4,3-c]pyrimidine-5,8-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-8-N-methyl-8-N-pyridin-4-yl-[1,2,4]triazolo[4,3-c]pyrimidine-5,8-diamine?
The IUPAC name of 5-N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-8-N-methyl-8-N-pyridin-4-yl-[1,2,4]triazolo[4,3-c]pyrimidine-5,8-diamine (CID 164615617) is 5-N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-8-N-methyl-8-N-pyridin-4-yl-[1,2,4]triazolo[4,3-c]pyrimidine-5,8-diamine.
What is the SMILES notation for 5-N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-8-N-methyl-8-N-pyridin-4-yl-[1,2,4]triazolo[4,3-c]pyrimidine-5,8-diamine?
The canonical SMILES for 5-N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-8-N-methyl-8-N-pyridin-4-yl-[1,2,4]triazolo[4,3-c]pyrimidine-5,8-diamine is CN(c1ccncc1)c1cnc(NCc2c(F)ccc3c2CCO3)n2cnnc12.
What is the InChIKey of 5-N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-8-N-methyl-8-N-pyridin-4-yl-[1,2,4]triazolo[4,3-c]pyrimidine-5,8-diamine?
The InChIKey is VPJDUAGRGRUJTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18FN7O/c1-27(13-4-7-22-8-5-13)17-11-24-20(28-12-25-26-19(17)28)23-10-15-14-6-9-29-18(14)3-2-16(15)21/h2-5,7-8,11-12H,6,9-10H2,1H3,(H,23,24).
What are the key properties of 5-N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-8-N-methyl-8-N-pyridin-4-yl-[1,2,4]triazolo[4,3-c]pyrimidine-5,8-diamine?
5-N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-8-N-methyl-8-N-pyridin-4-yl-[1,2,4]triazolo[4,3-c]pyrimidine-5,8-diamine has a molecular weight of 391.41 g/mol, XLogP of 2.97, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-8-N-methyl-8-N-pyridin-4-yl-[1,2,4]triazolo[4,3-c]pyrimidine-5,8-diamine is sourced from PubChem (CID 164615617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).