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

C27H27F3N6O2 — CID 11237782

IUPAC4-methyl-N-[2-(2-methylpropoxymethyl)-7-[3-(trifluoromethyl)-2-pyridinyl]pyrido[2,3-d]pyrimidin-4-yl]-2,3-dihydro-1,4-benzoxazin-6-amine
SMILESCC(C)COCc1nc(Nc2ccc3c(c2)N(C)CCO3)c2ccc(-c3ncccc3C(F)(F)F)nc2n1
InChIInChI=1S/C27H27F3N6O2/c1-16(2)14-37-15-23-34-25(32-17-6-9-22-21(13-17)36(3)11-12-38-22)18-7-8-20(33-26(18)35-23)24-19(27(28,29)30)5-4-10-31-24/h4-10,13,16H,11-12,14-15H2,1-3H3,(H,32,33,34,35)
InChIKeyBVHMUENOZZCADF-UHFFFAOYSA-N
MW524.55 g/mol
LogP5.85
Rot. Bonds7

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

4-methyl-N-[2-(2-methylpropoxymethyl)-7-[3-(trifluoromethyl)-2-pyridinyl]pyrido[2,3-d]pyrimidin-4-yl]-2,3-dihydro-1,4-benzoxazin-6-amine (PubChem CID 11237782) has the molecular formula C27H27F3N6O2 and a molecular weight of 524.55 g/mol. Its IUPAC name is 4-methyl-N-[2-(2-methylpropoxymethyl)-7-[3-(trifluoromethyl)-2-pyridinyl]pyrido[2,3-d]pyrimidin-4-yl]-2,3-dihydro-1,4-benzoxazin-6-amine.

Molecular Properties

Compound Name4-methyl-N-[2-(2-methylpropoxymethyl)-7-[3-(trifluoromethyl)-2-pyridinyl]pyrido[2,3-d]pyrimidin-4-yl]-2,3-dihydro-1,4-benzoxazin-6-amine
PubChem CID11237782
Molecular FormulaC27H27F3N6O2
Molecular Weight524.55 g/mol
Exact Mass524.21
IUPAC Name4-methyl-N-[2-(2-methylpropoxymethyl)-7-[3-(trifluoromethyl)-2-pyridinyl]pyrido[2,3-d]pyrimidin-4-yl]-2,3-dihydro-1,4-benzoxazin-6-amine
SMILESCC(C)COCc1nc(Nc2ccc3c(c2)N(C)CCO3)c2ccc(-c3ncccc3C(F)(F)F)nc2n1
InChIInChI=1S/C27H27F3N6O2/c1-16(2)14-37-15-23-34-25(32-17-6-9-22-21(13-17)36(3)11-12-38-22)18-7-8-20(33-26(18)35-23)24-19(27(28,29)30)5-4-10-31-24/h4-10,13,16H,11-12,14-15H2,1-3H3,(H,32,33,34,35)
InChIKeyBVHMUENOZZCADF-UHFFFAOYSA-N
XLogP5.85
TPSA85.29 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.55
LogP ≤ 55.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[2-(2-methylpropoxymethyl)-7-[3-(trifluoromethyl)-2-pyridinyl]pyrido[2,3-d]pyrimidin-4-yl]-2,3-dihydro-1,4-benzoxazin-6-amine?
The IUPAC name of 4-methyl-N-[2-(2-methylpropoxymethyl)-7-[3-(trifluoromethyl)-2-pyridinyl]pyrido[2,3-d]pyrimidin-4-yl]-2,3-dihydro-1,4-benzoxazin-6-amine (CID 11237782) is 4-methyl-N-[2-(2-methylpropoxymethyl)-7-[3-(trifluoromethyl)-2-pyridinyl]pyrido[2,3-d]pyrimidin-4-yl]-2,3-dihydro-1,4-benzoxazin-6-amine.
What is the SMILES notation for 4-methyl-N-[2-(2-methylpropoxymethyl)-7-[3-(trifluoromethyl)-2-pyridinyl]pyrido[2,3-d]pyrimidin-4-yl]-2,3-dihydro-1,4-benzoxazin-6-amine?
The canonical SMILES for 4-methyl-N-[2-(2-methylpropoxymethyl)-7-[3-(trifluoromethyl)-2-pyridinyl]pyrido[2,3-d]pyrimidin-4-yl]-2,3-dihydro-1,4-benzoxazin-6-amine is CC(C)COCc1nc(Nc2ccc3c(c2)N(C)CCO3)c2ccc(-c3ncccc3C(F)(F)F)nc2n1.
What is the InChIKey of 4-methyl-N-[2-(2-methylpropoxymethyl)-7-[3-(trifluoromethyl)-2-pyridinyl]pyrido[2,3-d]pyrimidin-4-yl]-2,3-dihydro-1,4-benzoxazin-6-amine?
The InChIKey is BVHMUENOZZCADF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F3N6O2/c1-16(2)14-37-15-23-34-25(32-17-6-9-22-21(13-17)36(3)11-12-38-22)18-7-8-20(33-26(18)35-23)24-19(27(28,29)30)5-4-10-31-24/h4-10,13,16H,11-12,14-15H2,1-3H3,(H,32,33,34,35).
What are the key properties of 4-methyl-N-[2-(2-methylpropoxymethyl)-7-[3-(trifluoromethyl)-2-pyridinyl]pyrido[2,3-d]pyrimidin-4-yl]-2,3-dihydro-1,4-benzoxazin-6-amine?
4-methyl-N-[2-(2-methylpropoxymethyl)-7-[3-(trifluoromethyl)-2-pyridinyl]pyrido[2,3-d]pyrimidin-4-yl]-2,3-dihydro-1,4-benzoxazin-6-amine has a molecular weight of 524.55 g/mol, XLogP of 5.85, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[2-(2-methylpropoxymethyl)-7-[3-(trifluoromethyl)-2-pyridinyl]pyrido[2,3-d]pyrimidin-4-yl]-2,3-dihydro-1,4-benzoxazin-6-amine is sourced from PubChem (CID 11237782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).