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

C22H20FN5O3S — CID 139346214

IUPACN-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-8-(2-methyl-3-pyridinyl)-1-methylsulfonylimidazo[1,5-c]pyrimidin-5-amine
SMILESCc1ncccc1-c1cnc(NCc2c(F)ccc3c2CCO3)n2cnc(S(C)(=O)=O)c12
InChIInChI=1S/C22H20FN5O3S/c1-13-14(4-3-8-24-13)17-11-26-22(28-12-27-21(20(17)28)32(2,29)30)25-10-16-15-7-9-31-19(15)6-5-18(16)23/h3-6,8,11-12H,7,9-10H2,1-2H3,(H,25,26)
InChIKeyUNASHSXBPRWRBJ-UHFFFAOYSA-N
MW453.50 g/mol
LogP3.19
Rot. Bonds5

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

N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-8-(2-methyl-3-pyridinyl)-1-methylsulfonylimidazo[1,5-c]pyrimidin-5-amine (PubChem CID 139346214) has the molecular formula C22H20FN5O3S and a molecular weight of 453.50 g/mol. Its IUPAC name is N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-8-(2-methyl-3-pyridinyl)-1-methylsulfonylimidazo[1,5-c]pyrimidin-5-amine.

Molecular Properties

Compound NameN-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-8-(2-methyl-3-pyridinyl)-1-methylsulfonylimidazo[1,5-c]pyrimidin-5-amine
PubChem CID139346214
Molecular FormulaC22H20FN5O3S
Molecular Weight453.50 g/mol
Exact Mass453.13
IUPAC NameN-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-8-(2-methyl-3-pyridinyl)-1-methylsulfonylimidazo[1,5-c]pyrimidin-5-amine
SMILESCc1ncccc1-c1cnc(NCc2c(F)ccc3c2CCO3)n2cnc(S(C)(=O)=O)c12
InChIInChI=1S/C22H20FN5O3S/c1-13-14(4-3-8-24-13)17-11-26-22(28-12-27-21(20(17)28)32(2,29)30)25-10-16-15-7-9-31-19(15)6-5-18(16)23/h3-6,8,11-12H,7,9-10H2,1-2H3,(H,25,26)
InChIKeyUNASHSXBPRWRBJ-UHFFFAOYSA-N
XLogP3.19
TPSA98.48 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.50
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-8-(2-methyl-3-pyridinyl)-1-methylsulfonylimidazo[1,5-c]pyrimidin-5-amine?
The IUPAC name of N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-8-(2-methyl-3-pyridinyl)-1-methylsulfonylimidazo[1,5-c]pyrimidin-5-amine (CID 139346214) is N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-8-(2-methyl-3-pyridinyl)-1-methylsulfonylimidazo[1,5-c]pyrimidin-5-amine.
What is the SMILES notation for N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-8-(2-methyl-3-pyridinyl)-1-methylsulfonylimidazo[1,5-c]pyrimidin-5-amine?
The canonical SMILES for N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-8-(2-methyl-3-pyridinyl)-1-methylsulfonylimidazo[1,5-c]pyrimidin-5-amine is Cc1ncccc1-c1cnc(NCc2c(F)ccc3c2CCO3)n2cnc(S(C)(=O)=O)c12.
What is the InChIKey of N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-8-(2-methyl-3-pyridinyl)-1-methylsulfonylimidazo[1,5-c]pyrimidin-5-amine?
The InChIKey is UNASHSXBPRWRBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20FN5O3S/c1-13-14(4-3-8-24-13)17-11-26-22(28-12-27-21(20(17)28)32(2,29)30)25-10-16-15-7-9-31-19(15)6-5-18(16)23/h3-6,8,11-12H,7,9-10H2,1-2H3,(H,25,26).
What are the key properties of N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-8-(2-methyl-3-pyridinyl)-1-methylsulfonylimidazo[1,5-c]pyrimidin-5-amine?
N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-8-(2-methyl-3-pyridinyl)-1-methylsulfonylimidazo[1,5-c]pyrimidin-5-amine has a molecular weight of 453.50 g/mol, XLogP of 3.19, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-8-(2-methyl-3-pyridinyl)-1-methylsulfonylimidazo[1,5-c]pyrimidin-5-amine is sourced from PubChem (CID 139346214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).