(2,5-dimethylpyrazol-3-yl)-[4-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-3,6-dihydro-2H-pyridin-1-yl]methanone

C25H25FN8O2 — CID 138515955

IUPAC(2,5-dimethylpyrazol-3-yl)-[4-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-3,6-dihydro-2H-pyridin-1-yl]methanone
SMILESCc1cc(C(=O)N2CC=C(c3cnc(NCc4c(F)ccc5c4CCO5)n4cnnc34)CC2)n(C)n1
InChIInChI=1S/C25H25FN8O2/c1-15-11-21(32(2)31-15)24(35)33-8-5-16(6-9-33)18-12-27-25(34-14-29-30-23(18)34)28-13-19-17-7-10-36-22(17)4-3-20(19)26/h3-5,11-12,14H,6-10,13H2,1-2H3,(H,27,28)
InChIKeyPMNFISMZZAVMSE-UHFFFAOYSA-N
MW488.53 g/mol
LogP2.78
Rot. Bonds5

About (2,5-dimethylpyrazol-3-yl)-[4-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-3,6-dihydro-2H-pyridin-1-yl]methanone

(2,5-dimethylpyrazol-3-yl)-[4-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-3,6-dihydro-2H-pyridin-1-yl]methanone (PubChem CID 138515955) has the molecular formula C25H25FN8O2 and a molecular weight of 488.53 g/mol. Its IUPAC name is (2,5-dimethylpyrazol-3-yl)-[4-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-3,6-dihydro-2H-pyridin-1-yl]methanone.

Molecular Properties

Compound Name(2,5-dimethylpyrazol-3-yl)-[4-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-3,6-dihydro-2H-pyridin-1-yl]methanone
PubChem CID138515955
Molecular FormulaC25H25FN8O2
Molecular Weight488.53 g/mol
Exact Mass488.21
IUPAC Name(2,5-dimethylpyrazol-3-yl)-[4-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-3,6-dihydro-2H-pyridin-1-yl]methanone
SMILESCc1cc(C(=O)N2CC=C(c3cnc(NCc4c(F)ccc5c4CCO5)n4cnnc34)CC2)n(C)n1
InChIInChI=1S/C25H25FN8O2/c1-15-11-21(32(2)31-15)24(35)33-8-5-16(6-9-33)18-12-27-25(34-14-29-30-23(18)34)28-13-19-17-7-10-36-22(17)4-3-20(19)26/h3-5,11-12,14H,6-10,13H2,1-2H3,(H,27,28)
InChIKeyPMNFISMZZAVMSE-UHFFFAOYSA-N
XLogP2.78
TPSA102.47 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.53
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze (2,5-dimethylpyrazol-3-yl)-[4-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-3,6-dihydro-2H-pyridin-1-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2,5-dimethylpyrazol-3-yl)-[4-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-3,6-dihydro-2H-pyridin-1-yl]methanone?
The IUPAC name of (2,5-dimethylpyrazol-3-yl)-[4-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-3,6-dihydro-2H-pyridin-1-yl]methanone (CID 138515955) is (2,5-dimethylpyrazol-3-yl)-[4-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-3,6-dihydro-2H-pyridin-1-yl]methanone.
What is the SMILES notation for (2,5-dimethylpyrazol-3-yl)-[4-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-3,6-dihydro-2H-pyridin-1-yl]methanone?
The canonical SMILES for (2,5-dimethylpyrazol-3-yl)-[4-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-3,6-dihydro-2H-pyridin-1-yl]methanone is Cc1cc(C(=O)N2CC=C(c3cnc(NCc4c(F)ccc5c4CCO5)n4cnnc34)CC2)n(C)n1.
What is the InChIKey of (2,5-dimethylpyrazol-3-yl)-[4-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-3,6-dihydro-2H-pyridin-1-yl]methanone?
The InChIKey is PMNFISMZZAVMSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25FN8O2/c1-15-11-21(32(2)31-15)24(35)33-8-5-16(6-9-33)18-12-27-25(34-14-29-30-23(18)34)28-13-19-17-7-10-36-22(17)4-3-20(19)26/h3-5,11-12,14H,6-10,13H2,1-2H3,(H,27,28).
What are the key properties of (2,5-dimethylpyrazol-3-yl)-[4-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-3,6-dihydro-2H-pyridin-1-yl]methanone?
(2,5-dimethylpyrazol-3-yl)-[4-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-3,6-dihydro-2H-pyridin-1-yl]methanone has a molecular weight of 488.53 g/mol, XLogP of 2.78, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dimethylpyrazol-3-yl)-[4-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-3,6-dihydro-2H-pyridin-1-yl]methanone is sourced from PubChem (CID 138515955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).