N-[(7-chloro-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

C20H16ClFN6O — CID 162659644

IUPACN-[(7-chloro-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
SMILESCc1ncccc1-c1cnc(NCc2c(F)cc(Cl)c3c2CCO3)n2cnnc12
InChIInChI=1S/C20H16ClFN6O/c1-11-12(3-2-5-23-11)15-9-25-20(28-10-26-27-19(15)28)24-8-14-13-4-6-29-18(13)16(21)7-17(14)22/h2-3,5,7,9-10H,4,6,8H2,1H3,(H,24,25)
InChIKeyRSCQSFMYYMSUSN-UHFFFAOYSA-N
MW410.84 g/mol
LogP3.83
Rot. Bonds4

About N-[(7-chloro-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

N-[(7-chloro-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 (PubChem CID 162659644) has the molecular formula C20H16ClFN6O and a molecular weight of 410.84 g/mol. Its IUPAC name is N-[(7-chloro-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.

Molecular Properties

Compound NameN-[(7-chloro-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
PubChem CID162659644
Molecular FormulaC20H16ClFN6O
Molecular Weight410.84 g/mol
Exact Mass410.11
IUPAC NameN-[(7-chloro-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
SMILESCc1ncccc1-c1cnc(NCc2c(F)cc(Cl)c3c2CCO3)n2cnnc12
InChIInChI=1S/C20H16ClFN6O/c1-11-12(3-2-5-23-11)15-9-25-20(28-10-26-27-19(15)28)24-8-14-13-4-6-29-18(13)16(21)7-17(14)22/h2-3,5,7,9-10H,4,6,8H2,1H3,(H,24,25)
InChIKeyRSCQSFMYYMSUSN-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

Analyze N-[(7-chloro-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(7-chloro-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?
The IUPAC name of N-[(7-chloro-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 162659644) is N-[(7-chloro-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.
What is the SMILES notation for N-[(7-chloro-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?
The canonical SMILES for N-[(7-chloro-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 is Cc1ncccc1-c1cnc(NCc2c(F)cc(Cl)c3c2CCO3)n2cnnc12.
What is the InChIKey of N-[(7-chloro-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?
The InChIKey is RSCQSFMYYMSUSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClFN6O/c1-11-12(3-2-5-23-11)15-9-25-20(28-10-26-27-19(15)28)24-8-14-13-4-6-29-18(13)16(21)7-17(14)22/h2-3,5,7,9-10H,4,6,8H2,1H3,(H,24,25).
What are the key properties of N-[(7-chloro-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?
N-[(7-chloro-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 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 N-[(7-chloro-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 is sourced from PubChem (CID 162659644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).