2-methyl-N-[2-(2-methylpropoxymethyl)-7-[3-(trifluoromethyl)-2-pyridinyl]pyrido[2,3-d]pyrimidin-4-yl]-1,3-benzoxazol-6-amine

C26H23F3N6O2 — CID 58874103

IUPAC2-methyl-N-[2-(2-methylpropoxymethyl)-7-[3-(trifluoromethyl)-2-pyridinyl]pyrido[2,3-d]pyrimidin-4-yl]-1,3-benzoxazol-6-amine
SMILESCc1nc2ccc(Nc3nc(COCC(C)C)nc4nc(-c5ncccc5C(F)(F)F)ccc34)cc2o1
InChIInChI=1S/C26H23F3N6O2/c1-14(2)12-36-13-22-34-24(32-16-6-8-19-21(11-16)37-15(3)31-19)17-7-9-20(33-25(17)35-22)23-18(26(27,28)29)5-4-10-30-23/h4-11,14H,12-13H2,1-3H3,(H,32,33,34,35)
InChIKeyVFMAIJOSEDCWII-UHFFFAOYSA-N
MW508.50 g/mol
LogP6.47
Rot. Bonds7

About 2-methyl-N-[2-(2-methylpropoxymethyl)-7-[3-(trifluoromethyl)-2-pyridinyl]pyrido[2,3-d]pyrimidin-4-yl]-1,3-benzoxazol-6-amine

2-methyl-N-[2-(2-methylpropoxymethyl)-7-[3-(trifluoromethyl)-2-pyridinyl]pyrido[2,3-d]pyrimidin-4-yl]-1,3-benzoxazol-6-amine (PubChem CID 58874103) has the molecular formula C26H23F3N6O2 and a molecular weight of 508.50 g/mol. Its IUPAC name is 2-methyl-N-[2-(2-methylpropoxymethyl)-7-[3-(trifluoromethyl)-2-pyridinyl]pyrido[2,3-d]pyrimidin-4-yl]-1,3-benzoxazol-6-amine.

Molecular Properties

Compound Name2-methyl-N-[2-(2-methylpropoxymethyl)-7-[3-(trifluoromethyl)-2-pyridinyl]pyrido[2,3-d]pyrimidin-4-yl]-1,3-benzoxazol-6-amine
PubChem CID58874103
Molecular FormulaC26H23F3N6O2
Molecular Weight508.50 g/mol
Exact Mass508.18
IUPAC Name2-methyl-N-[2-(2-methylpropoxymethyl)-7-[3-(trifluoromethyl)-2-pyridinyl]pyrido[2,3-d]pyrimidin-4-yl]-1,3-benzoxazol-6-amine
SMILESCc1nc2ccc(Nc3nc(COCC(C)C)nc4nc(-c5ncccc5C(F)(F)F)ccc34)cc2o1
InChIInChI=1S/C26H23F3N6O2/c1-14(2)12-36-13-22-34-24(32-16-6-8-19-21(11-16)37-15(3)31-19)17-7-9-20(33-25(17)35-22)23-18(26(27,28)29)5-4-10-30-23/h4-11,14H,12-13H2,1-3H3,(H,32,33,34,35)
InChIKeyVFMAIJOSEDCWII-UHFFFAOYSA-N
XLogP6.47
TPSA98.85 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.50
LogP ≤ 56.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[2-(2-methylpropoxymethyl)-7-[3-(trifluoromethyl)-2-pyridinyl]pyrido[2,3-d]pyrimidin-4-yl]-1,3-benzoxazol-6-amine?
The IUPAC name of 2-methyl-N-[2-(2-methylpropoxymethyl)-7-[3-(trifluoromethyl)-2-pyridinyl]pyrido[2,3-d]pyrimidin-4-yl]-1,3-benzoxazol-6-amine (CID 58874103) is 2-methyl-N-[2-(2-methylpropoxymethyl)-7-[3-(trifluoromethyl)-2-pyridinyl]pyrido[2,3-d]pyrimidin-4-yl]-1,3-benzoxazol-6-amine.
What is the SMILES notation for 2-methyl-N-[2-(2-methylpropoxymethyl)-7-[3-(trifluoromethyl)-2-pyridinyl]pyrido[2,3-d]pyrimidin-4-yl]-1,3-benzoxazol-6-amine?
The canonical SMILES for 2-methyl-N-[2-(2-methylpropoxymethyl)-7-[3-(trifluoromethyl)-2-pyridinyl]pyrido[2,3-d]pyrimidin-4-yl]-1,3-benzoxazol-6-amine is Cc1nc2ccc(Nc3nc(COCC(C)C)nc4nc(-c5ncccc5C(F)(F)F)ccc34)cc2o1.
What is the InChIKey of 2-methyl-N-[2-(2-methylpropoxymethyl)-7-[3-(trifluoromethyl)-2-pyridinyl]pyrido[2,3-d]pyrimidin-4-yl]-1,3-benzoxazol-6-amine?
The InChIKey is VFMAIJOSEDCWII-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23F3N6O2/c1-14(2)12-36-13-22-34-24(32-16-6-8-19-21(11-16)37-15(3)31-19)17-7-9-20(33-25(17)35-22)23-18(26(27,28)29)5-4-10-30-23/h4-11,14H,12-13H2,1-3H3,(H,32,33,34,35).
What are the key properties of 2-methyl-N-[2-(2-methylpropoxymethyl)-7-[3-(trifluoromethyl)-2-pyridinyl]pyrido[2,3-d]pyrimidin-4-yl]-1,3-benzoxazol-6-amine?
2-methyl-N-[2-(2-methylpropoxymethyl)-7-[3-(trifluoromethyl)-2-pyridinyl]pyrido[2,3-d]pyrimidin-4-yl]-1,3-benzoxazol-6-amine has a molecular weight of 508.50 g/mol, XLogP of 6.47, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[2-(2-methylpropoxymethyl)-7-[3-(trifluoromethyl)-2-pyridinyl]pyrido[2,3-d]pyrimidin-4-yl]-1,3-benzoxazol-6-amine is sourced from PubChem (CID 58874103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).