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

C19H14ClFN6O — CID 121432969

IUPAC8-(4-chloro-3-pyridinyl)-N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine
SMILESFc1ccc2c(c1CNc1ncc(-c3cnccc3Cl)c3nncn13)CCO2
InChIInChI=1S/C19H14ClFN6O/c20-15-3-5-22-7-12(15)14-9-24-19(27-10-25-26-18(14)27)23-8-13-11-4-6-28-17(11)2-1-16(13)21/h1-3,5,7,9-10H,4,6,8H2,(H,23,24)
InChIKeyLEFIDTXWZIANAM-UHFFFAOYSA-N
MW396.81 g/mol
LogP3.53
Rot. Bonds4

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

8-(4-chloro-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 121432969) has the molecular formula C19H14ClFN6O and a molecular weight of 396.81 g/mol. Its IUPAC name is 8-(4-chloro-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-(4-chloro-3-pyridinyl)-N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine
PubChem CID121432969
Molecular FormulaC19H14ClFN6O
Molecular Weight396.81 g/mol
Exact Mass396.09
IUPAC Name8-(4-chloro-3-pyridinyl)-N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine
SMILESFc1ccc2c(c1CNc1ncc(-c3cnccc3Cl)c3nncn13)CCO2
InChIInChI=1S/C19H14ClFN6O/c20-15-3-5-22-7-12(15)14-9-24-19(27-10-25-26-18(14)27)23-8-13-11-4-6-28-17(11)2-1-16(13)21/h1-3,5,7,9-10H,4,6,8H2,(H,23,24)
InChIKeyLEFIDTXWZIANAM-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-(4-chloro-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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Launch Full Analysis

Related Compounds

Mak-683
CID 121412508
6-Chloro-10,11,14,17-tetrahydro-13H-1,16-etheno-4,8-metheno-1H-pyrazolo[3,4-g][1,14,4,6]dioxadiazacyclohexadecine
CID 135567262
US9580437, Example 11
CID 121432925
N-[(1R)-1-[2-(2,2-difluoroethoxy)-5-fluorophenyl]ethyl]-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-amine
CID 155126886
Pociredir
CID 155128494
4-[3-(3-Methoxyphenyl)pyrazolo[1,5-a]pyrimidin-6-yl]pyridine
CID 5329465
5-Fluoro-4-[[[8-(2-methyl-3-pyridinyl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]amino]methyl]-2,3-dihydro-1-benzofuran-7-carbonitrile
CID 156022749
5-N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-8-N-methyl-8-N-(1-methylpyrazol-3-yl)-[1,2,4]triazolo[4,3-c]pyrimidine-5,8-diamine
CID 162368300
US11091495, Example 228
CID 152324986
N-[(7-amino-5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-8-(2-methyl-3-pyridinyl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine
CID 162658383
8-Chloro-3-(cyclopropylmethyl)-7-[4-(5-fluoro-2-methoxyphenyl)-1-piperidinyl]-1,2,4-triazolo[4,3-a]pyridine
CID 57459488
8-Chloro-3-(cyclopropylmethyl)-7-[4-(2-fluoro-6-methoxyphenyl)piperidin-1-yl]-[1,2,4]triazolo[4,3-a]pyridine
CID 57459494

Frequently Asked Questions

What is the IUPAC name of 8-(4-chloro-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-(4-chloro-3-pyridinyl)-N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine (CID 121432969) is 8-(4-chloro-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-(4-chloro-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-(4-chloro-3-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(-c3cnccc3Cl)c3nncn13)CCO2.
What is the InChIKey of 8-(4-chloro-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 LEFIDTXWZIANAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14ClFN6O/c20-15-3-5-22-7-12(15)14-9-24-19(27-10-25-26-18(14)27)23-8-13-11-4-6-28-17(11)2-1-16(13)21/h1-3,5,7,9-10H,4,6,8H2,(H,23,24).
What are the key properties of 8-(4-chloro-3-pyridinyl)-N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine?
8-(4-chloro-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 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-(4-chloro-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 121432969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).