[[4-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-5-(2-methyl-1,3-benzoxazol-7-yl)pentyl]amino]methanol

C20H22F2N6O2 — CID 155441362

IUPAC[[4-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-5-(2-methyl-1,3-benzoxazol-7-yl)pentyl]amino]methanol
SMILESCc1nc2cccc(CC(CCCNCO)c3cc(C(F)F)nc4ncnn34)c2o1
InChIInChI=1S/C20H22F2N6O2/c1-12-26-15-6-2-4-14(18(15)30-12)8-13(5-3-7-23-11-29)17-9-16(19(21)22)27-20-24-10-25-28(17)20/h2,4,6,9-10,13,19,23,29H,3,5,7-8,11H2,1H3
InChIKeyMYWFRJKHSCLNSJ-UHFFFAOYSA-N
MW416.43 g/mol
LogP3.16
Rot. Bonds9

About [[4-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-5-(2-methyl-1,3-benzoxazol-7-yl)pentyl]amino]methanol

[[4-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-5-(2-methyl-1,3-benzoxazol-7-yl)pentyl]amino]methanol (PubChem CID 155441362) has the molecular formula C20H22F2N6O2 and a molecular weight of 416.43 g/mol. Its IUPAC name is [[4-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-5-(2-methyl-1,3-benzoxazol-7-yl)pentyl]amino]methanol.

Molecular Properties

Compound Name[[4-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-5-(2-methyl-1,3-benzoxazol-7-yl)pentyl]amino]methanol
PubChem CID155441362
Molecular FormulaC20H22F2N6O2
Molecular Weight416.43 g/mol
Exact Mass416.18
IUPAC Name[[4-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-5-(2-methyl-1,3-benzoxazol-7-yl)pentyl]amino]methanol
SMILESCc1nc2cccc(CC(CCCNCO)c3cc(C(F)F)nc4ncnn34)c2o1
InChIInChI=1S/C20H22F2N6O2/c1-12-26-15-6-2-4-14(18(15)30-12)8-13(5-3-7-23-11-29)17-9-16(19(21)22)27-20-24-10-25-28(17)20/h2,4,6,9-10,13,19,23,29H,3,5,7-8,11H2,1H3
InChIKeyMYWFRJKHSCLNSJ-UHFFFAOYSA-N
XLogP3.16
TPSA101.37 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.43
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [[4-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-5-(2-methyl-1,3-benzoxazol-7-yl)pentyl]amino]methanol?
The IUPAC name of [[4-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-5-(2-methyl-1,3-benzoxazol-7-yl)pentyl]amino]methanol (CID 155441362) is [[4-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-5-(2-methyl-1,3-benzoxazol-7-yl)pentyl]amino]methanol.
What is the SMILES notation for [[4-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-5-(2-methyl-1,3-benzoxazol-7-yl)pentyl]amino]methanol?
The canonical SMILES for [[4-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-5-(2-methyl-1,3-benzoxazol-7-yl)pentyl]amino]methanol is Cc1nc2cccc(CC(CCCNCO)c3cc(C(F)F)nc4ncnn34)c2o1.
What is the InChIKey of [[4-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-5-(2-methyl-1,3-benzoxazol-7-yl)pentyl]amino]methanol?
The InChIKey is MYWFRJKHSCLNSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F2N6O2/c1-12-26-15-6-2-4-14(18(15)30-12)8-13(5-3-7-23-11-29)17-9-16(19(21)22)27-20-24-10-25-28(17)20/h2,4,6,9-10,13,19,23,29H,3,5,7-8,11H2,1H3.
What are the key properties of [[4-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-5-(2-methyl-1,3-benzoxazol-7-yl)pentyl]amino]methanol?
[[4-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-5-(2-methyl-1,3-benzoxazol-7-yl)pentyl]amino]methanol has a molecular weight of 416.43 g/mol, XLogP of 3.16, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [[4-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-5-(2-methyl-1,3-benzoxazol-7-yl)pentyl]amino]methanol is sourced from PubChem (CID 155441362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).