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

C20H16ClFN6O — CID 121433026

IUPAC8-(2-chloro-5-methyl-4-pyridinyl)-N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine
SMILESCc1cnc(Cl)cc1-c1cnc(NCc2c(F)ccc3c2CCO3)n2cnnc12
InChIInChI=1S/C20H16ClFN6O/c1-11-7-23-18(21)6-13(11)15-9-25-20(28-10-26-27-19(15)28)24-8-14-12-4-5-29-17(12)3-2-16(14)22/h2-3,6-7,9-10H,4-5,8H2,1H3,(H,24,25)
InChIKeyBAPZVZCCTXRUOZ-UHFFFAOYSA-N
MW410.84 g/mol
LogP3.83
Rot. Bonds4

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

8-(2-chloro-5-methyl-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 121433026) has the molecular formula C20H16ClFN6O and a molecular weight of 410.84 g/mol. Its IUPAC name is 8-(2-chloro-5-methyl-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-(2-chloro-5-methyl-4-pyridinyl)-N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine
PubChem CID121433026
Molecular FormulaC20H16ClFN6O
Molecular Weight410.84 g/mol
Exact Mass410.11
IUPAC Name8-(2-chloro-5-methyl-4-pyridinyl)-N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine
SMILESCc1cnc(Cl)cc1-c1cnc(NCc2c(F)ccc3c2CCO3)n2cnnc12
InChIInChI=1S/C20H16ClFN6O/c1-11-7-23-18(21)6-13(11)15-9-25-20(28-10-26-27-19(15)28)24-8-14-12-4-5-29-17(12)3-2-16(14)22/h2-3,6-7,9-10H,4-5,8H2,1H3,(H,24,25)
InChIKeyBAPZVZCCTXRUOZ-UHFFFAOYSA-N
XLogP3.83
TPSA77.23 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.84
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-(2-chloro-5-methyl-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-(2-chloro-5-methyl-4-pyridinyl)-N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine (CID 121433026) is 8-(2-chloro-5-methyl-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-(2-chloro-5-methyl-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-(2-chloro-5-methyl-4-pyridinyl)-N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine is Cc1cnc(Cl)cc1-c1cnc(NCc2c(F)ccc3c2CCO3)n2cnnc12.
What is the InChIKey of 8-(2-chloro-5-methyl-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 BAPZVZCCTXRUOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClFN6O/c1-11-7-23-18(21)6-13(11)15-9-25-20(28-10-26-27-19(15)28)24-8-14-12-4-5-29-17(12)3-2-16(14)22/h2-3,6-7,9-10H,4-5,8H2,1H3,(H,24,25).
What are the key properties of 8-(2-chloro-5-methyl-4-pyridinyl)-N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine?
8-(2-chloro-5-methyl-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 410.84 g/mol, XLogP of 3.83, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2-chloro-5-methyl-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 121433026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).