6-(2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-6-yl)-2-N-(4,6-difluoro-2,3-dihydro-1-benzofuran-3-yl)-1,3,5-triazine-2,4-diamine

C18H21F2N7O — CID 172643498

IUPAC6-(2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-6-yl)-2-N-(4,6-difluoro-2,3-dihydro-1-benzofuran-3-yl)-1,3,5-triazine-2,4-diamine
SMILESNc1nc(NC2COc3cc(F)cc(F)c32)nc(C2CCC3CNNC3C2)n1
InChIInChI=1S/C18H21F2N7O/c19-10-4-11(20)15-13(7-28-14(15)5-10)23-18-25-16(24-17(21)26-18)8-1-2-9-6-22-27-12(9)3-8/h4-5,8-9,12-13,22,27H,1-3,6-7H2,(H3,21,23,24,25,26)
InChIKeyYGUBFBRUZVTBPO-UHFFFAOYSA-N
MW389.41 g/mol
LogP1.64
Rot. Bonds3

About 6-(2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-6-yl)-2-N-(4,6-difluoro-2,3-dihydro-1-benzofuran-3-yl)-1,3,5-triazine-2,4-diamine

6-(2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-6-yl)-2-N-(4,6-difluoro-2,3-dihydro-1-benzofuran-3-yl)-1,3,5-triazine-2,4-diamine (PubChem CID 172643498) has the molecular formula C18H21F2N7O and a molecular weight of 389.41 g/mol. Its IUPAC name is 6-(2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-6-yl)-2-N-(4,6-difluoro-2,3-dihydro-1-benzofuran-3-yl)-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name6-(2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-6-yl)-2-N-(4,6-difluoro-2,3-dihydro-1-benzofuran-3-yl)-1,3,5-triazine-2,4-diamine
PubChem CID172643498
Molecular FormulaC18H21F2N7O
Molecular Weight389.41 g/mol
Exact Mass389.18
IUPAC Name6-(2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-6-yl)-2-N-(4,6-difluoro-2,3-dihydro-1-benzofuran-3-yl)-1,3,5-triazine-2,4-diamine
SMILESNc1nc(NC2COc3cc(F)cc(F)c32)nc(C2CCC3CNNC3C2)n1
InChIInChI=1S/C18H21F2N7O/c19-10-4-11(20)15-13(7-28-14(15)5-10)23-18-25-16(24-17(21)26-18)8-1-2-9-6-22-27-12(9)3-8/h4-5,8-9,12-13,22,27H,1-3,6-7H2,(H3,21,23,24,25,26)
InChIKeyYGUBFBRUZVTBPO-UHFFFAOYSA-N
XLogP1.64
TPSA110.01 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.41
LogP ≤ 51.64
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 6-(2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-6-yl)-2-N-(4,6-difluoro-2,3-dihydro-1-benzofuran-3-yl)-1,3,5-triazine-2,4-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-(2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-6-yl)-2-N-(4,6-difluoro-2,3-dihydro-1-benzofuran-3-yl)-1,3,5-triazine-2,4-diamine?
The IUPAC name of 6-(2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-6-yl)-2-N-(4,6-difluoro-2,3-dihydro-1-benzofuran-3-yl)-1,3,5-triazine-2,4-diamine (CID 172643498) is 6-(2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-6-yl)-2-N-(4,6-difluoro-2,3-dihydro-1-benzofuran-3-yl)-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 6-(2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-6-yl)-2-N-(4,6-difluoro-2,3-dihydro-1-benzofuran-3-yl)-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 6-(2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-6-yl)-2-N-(4,6-difluoro-2,3-dihydro-1-benzofuran-3-yl)-1,3,5-triazine-2,4-diamine is Nc1nc(NC2COc3cc(F)cc(F)c32)nc(C2CCC3CNNC3C2)n1.
What is the InChIKey of 6-(2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-6-yl)-2-N-(4,6-difluoro-2,3-dihydro-1-benzofuran-3-yl)-1,3,5-triazine-2,4-diamine?
The InChIKey is YGUBFBRUZVTBPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21F2N7O/c19-10-4-11(20)15-13(7-28-14(15)5-10)23-18-25-16(24-17(21)26-18)8-1-2-9-6-22-27-12(9)3-8/h4-5,8-9,12-13,22,27H,1-3,6-7H2,(H3,21,23,24,25,26).
What are the key properties of 6-(2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-6-yl)-2-N-(4,6-difluoro-2,3-dihydro-1-benzofuran-3-yl)-1,3,5-triazine-2,4-diamine?
6-(2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-6-yl)-2-N-(4,6-difluoro-2,3-dihydro-1-benzofuran-3-yl)-1,3,5-triazine-2,4-diamine has a molecular weight of 389.41 g/mol, XLogP of 1.64, 3 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-6-yl)-2-N-(4,6-difluoro-2,3-dihydro-1-benzofuran-3-yl)-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 172643498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).