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

C19H14ClFN6O — CID 121433004

IUPAC8-(3-chloro-4-pyridinyl)-N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine
SMILESFc1ccc2c(c1CNc1ncc(-c3ccncc3Cl)c3nncn13)CCO2
InChIInChI=1S/C19H14ClFN6O/c20-15-9-22-5-3-11(15)14-8-24-19(27-10-25-26-18(14)27)23-7-13-12-4-6-28-17(12)2-1-16(13)21/h1-3,5,8-10H,4,6-7H2,(H,23,24)
InChIKeyIOKDMBPWICKAAP-UHFFFAOYSA-N
MW396.81 g/mol
LogP3.53
Rot. Bonds4

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

8-(3-chloro-4-pyridinyl)-N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine (PubChem CID 121433004) has the molecular formula C19H14ClFN6O and a molecular weight of 396.81 g/mol. Its IUPAC name is 8-(3-chloro-4-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-(3-chloro-4-pyridinyl)-N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine
PubChem CID121433004
Molecular FormulaC19H14ClFN6O
Molecular Weight396.81 g/mol
Exact Mass396.09
IUPAC Name8-(3-chloro-4-pyridinyl)-N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine
SMILESFc1ccc2c(c1CNc1ncc(-c3ccncc3Cl)c3nncn13)CCO2
InChIInChI=1S/C19H14ClFN6O/c20-15-9-22-5-3-11(15)14-8-24-19(27-10-25-26-18(14)27)23-7-13-12-4-6-28-17(12)2-1-16(13)21/h1-3,5,8-10H,4,6-7H2,(H,23,24)
InChIKeyIOKDMBPWICKAAP-UHFFFAOYSA-N
XLogP3.53
TPSA77.23 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.81
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 8-(3-chloro-4-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-(3-chloro-4-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-(3-chloro-4-pyridinyl)-N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine (CID 121433004) is 8-(3-chloro-4-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-(3-chloro-4-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-(3-chloro-4-pyridinyl)-N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine is Fc1ccc2c(c1CNc1ncc(-c3ccncc3Cl)c3nncn13)CCO2.
What is the InChIKey of 8-(3-chloro-4-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 IOKDMBPWICKAAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14ClFN6O/c20-15-9-22-5-3-11(15)14-8-24-19(27-10-25-26-18(14)27)23-7-13-12-4-6-28-17(12)2-1-16(13)21/h1-3,5,8-10H,4,6-7H2,(H,23,24).
What are the key properties of 8-(3-chloro-4-pyridinyl)-N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine?
8-(3-chloro-4-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 396.81 g/mol, XLogP of 3.53, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(3-chloro-4-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 121433004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).