7-(2-aminopyrimidin-4-yl)oxy-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazine-4-carboxamide

C26H28F3N7O3 — CID 67407058

IUPAC7-(2-aminopyrimidin-4-yl)oxy-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazine-4-carboxamide
SMILESCN1CCN(Cc2ccc(NC(=O)N3CCOc4cc(Oc5ccnc(N)n5)ccc43)cc2C(F)(F)F)CC1
InChIInChI=1S/C26H28F3N7O3/c1-34-8-10-35(11-9-34)16-17-2-3-18(14-20(17)26(27,28)29)32-25(37)36-12-13-38-22-15-19(4-5-21(22)36)39-23-6-7-31-24(30)33-23/h2-7,14-15H,8-13,16H2,1H3,(H,32,37)(H2,30,31,33)
InChIKeyYXNGFQINBJJRED-UHFFFAOYSA-N
MW543.55 g/mol
LogP4.05
Rot. Bonds5

About 7-(2-aminopyrimidin-4-yl)oxy-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazine-4-carboxamide

7-(2-aminopyrimidin-4-yl)oxy-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazine-4-carboxamide (PubChem CID 67407058) has the molecular formula C26H28F3N7O3 and a molecular weight of 543.55 g/mol. Its IUPAC name is 7-(2-aminopyrimidin-4-yl)oxy-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazine-4-carboxamide.

Molecular Properties

Compound Name7-(2-aminopyrimidin-4-yl)oxy-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazine-4-carboxamide
PubChem CID67407058
Molecular FormulaC26H28F3N7O3
Molecular Weight543.55 g/mol
Exact Mass543.22
IUPAC Name7-(2-aminopyrimidin-4-yl)oxy-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazine-4-carboxamide
SMILESCN1CCN(Cc2ccc(NC(=O)N3CCOc4cc(Oc5ccnc(N)n5)ccc43)cc2C(F)(F)F)CC1
InChIInChI=1S/C26H28F3N7O3/c1-34-8-10-35(11-9-34)16-17-2-3-18(14-20(17)26(27,28)29)32-25(37)36-12-13-38-22-15-19(4-5-21(22)36)39-23-6-7-31-24(30)33-23/h2-7,14-15H,8-13,16H2,1H3,(H,32,37)(H2,30,31,33)
InChIKeyYXNGFQINBJJRED-UHFFFAOYSA-N
XLogP4.05
TPSA109.08 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.55
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 7-(2-aminopyrimidin-4-yl)oxy-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazine-4-carboxamide?
The IUPAC name of 7-(2-aminopyrimidin-4-yl)oxy-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazine-4-carboxamide (CID 67407058) is 7-(2-aminopyrimidin-4-yl)oxy-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazine-4-carboxamide.
What is the SMILES notation for 7-(2-aminopyrimidin-4-yl)oxy-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazine-4-carboxamide?
The canonical SMILES for 7-(2-aminopyrimidin-4-yl)oxy-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazine-4-carboxamide is CN1CCN(Cc2ccc(NC(=O)N3CCOc4cc(Oc5ccnc(N)n5)ccc43)cc2C(F)(F)F)CC1.
What is the InChIKey of 7-(2-aminopyrimidin-4-yl)oxy-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazine-4-carboxamide?
The InChIKey is YXNGFQINBJJRED-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28F3N7O3/c1-34-8-10-35(11-9-34)16-17-2-3-18(14-20(17)26(27,28)29)32-25(37)36-12-13-38-22-15-19(4-5-21(22)36)39-23-6-7-31-24(30)33-23/h2-7,14-15H,8-13,16H2,1H3,(H,32,37)(H2,30,31,33).
What are the key properties of 7-(2-aminopyrimidin-4-yl)oxy-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazine-4-carboxamide?
7-(2-aminopyrimidin-4-yl)oxy-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazine-4-carboxamide has a molecular weight of 543.55 g/mol, XLogP of 4.05, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2-aminopyrimidin-4-yl)oxy-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazine-4-carboxamide is sourced from PubChem (CID 67407058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).