[(4S)-4-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]azepan-1-yl]-(1-methylpiperidin-4-yl)methanone

C27H34FN7O2 — CID 138515930

IUPAC[(4S)-4-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]azepan-1-yl]-(1-methylpiperidin-4-yl)methanone
SMILESCN1CCC(C(=O)N2CCC[C@H](c3cnc(NCc4c(F)ccc5c4CCO5)n4cnnc34)CC2)CC1
InChIInChI=1S/C27H34FN7O2/c1-33-11-6-19(7-12-33)26(36)34-10-2-3-18(8-13-34)21-15-29-27(35-17-31-32-25(21)35)30-16-22-20-9-14-37-24(20)5-4-23(22)28/h4-5,15,17-19H,2-3,6-14,16H2,1H3,(H,29,30)/t18-/m0/s1
InChIKeyPCTHPQISJZRLGB-SFHVURJKSA-N
MW507.61 g/mol
LogP3.25
Rot. Bonds5

About [(4S)-4-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]azepan-1-yl]-(1-methylpiperidin-4-yl)methanone

[(4S)-4-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]azepan-1-yl]-(1-methylpiperidin-4-yl)methanone (PubChem CID 138515930) has the molecular formula C27H34FN7O2 and a molecular weight of 507.61 g/mol. Its IUPAC name is [(4S)-4-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]azepan-1-yl]-(1-methylpiperidin-4-yl)methanone.

Molecular Properties

Compound Name[(4S)-4-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]azepan-1-yl]-(1-methylpiperidin-4-yl)methanone
PubChem CID138515930
Molecular FormulaC27H34FN7O2
Molecular Weight507.61 g/mol
Exact Mass507.28
IUPAC Name[(4S)-4-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]azepan-1-yl]-(1-methylpiperidin-4-yl)methanone
SMILESCN1CCC(C(=O)N2CCC[C@H](c3cnc(NCc4c(F)ccc5c4CCO5)n4cnnc34)CC2)CC1
InChIInChI=1S/C27H34FN7O2/c1-33-11-6-19(7-12-33)26(36)34-10-2-3-18(8-13-34)21-15-29-27(35-17-31-32-25(21)35)30-16-22-20-9-14-37-24(20)5-4-23(22)28/h4-5,15,17-19H,2-3,6-14,16H2,1H3,(H,29,30)/t18-/m0/s1
InChIKeyPCTHPQISJZRLGB-SFHVURJKSA-N
XLogP3.25
TPSA87.89 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.61
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze [(4S)-4-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]azepan-1-yl]-(1-methylpiperidin-4-yl)methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(4S)-4-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]azepan-1-yl]-(1-methylpiperidin-4-yl)methanone?
The IUPAC name of [(4S)-4-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]azepan-1-yl]-(1-methylpiperidin-4-yl)methanone (CID 138515930) is [(4S)-4-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]azepan-1-yl]-(1-methylpiperidin-4-yl)methanone.
What is the SMILES notation for [(4S)-4-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]azepan-1-yl]-(1-methylpiperidin-4-yl)methanone?
The canonical SMILES for [(4S)-4-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]azepan-1-yl]-(1-methylpiperidin-4-yl)methanone is CN1CCC(C(=O)N2CCC[C@H](c3cnc(NCc4c(F)ccc5c4CCO5)n4cnnc34)CC2)CC1.
What is the InChIKey of [(4S)-4-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]azepan-1-yl]-(1-methylpiperidin-4-yl)methanone?
The InChIKey is PCTHPQISJZRLGB-SFHVURJKSA-N. The full InChI is InChI=1S/C27H34FN7O2/c1-33-11-6-19(7-12-33)26(36)34-10-2-3-18(8-13-34)21-15-29-27(35-17-31-32-25(21)35)30-16-22-20-9-14-37-24(20)5-4-23(22)28/h4-5,15,17-19H,2-3,6-14,16H2,1H3,(H,29,30)/t18-/m0/s1.
What are the key properties of [(4S)-4-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]azepan-1-yl]-(1-methylpiperidin-4-yl)methanone?
[(4S)-4-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]azepan-1-yl]-(1-methylpiperidin-4-yl)methanone has a molecular weight of 507.61 g/mol, XLogP of 3.25, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S)-4-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]azepan-1-yl]-(1-methylpiperidin-4-yl)methanone is sourced from PubChem (CID 138515930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).