N-[4-methyl-3-[8-methyl-2-[(4-methyl-1,2-oxazol-5-yl)amino]-7-oxopteridin-6-yl]phenyl]-3-(trifluoromethyl)benzamide

C26H20F3N7O3 — CID 11649501

IUPACN-[4-methyl-3-[8-methyl-2-[(4-methyl-1,2-oxazol-5-yl)amino]-7-oxopteridin-6-yl]phenyl]-3-(trifluoromethyl)benzamide
SMILESCc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1-c1nc2cnc(Nc3oncc3C)nc2n(C)c1=O
InChIInChI=1S/C26H20F3N7O3/c1-13-7-8-17(32-22(37)15-5-4-6-16(9-15)26(27,28)29)10-18(13)20-24(38)36(3)21-19(33-20)12-30-25(34-21)35-23-14(2)11-31-39-23/h4-12H,1-3H3,(H,32,37)(H,30,34,35)
InChIKeyWRMOFLSFIHNXQT-UHFFFAOYSA-N
MW535.49 g/mol
LogP5.01
Rot. Bonds5

About N-[4-methyl-3-[8-methyl-2-[(4-methyl-1,2-oxazol-5-yl)amino]-7-oxopteridin-6-yl]phenyl]-3-(trifluoromethyl)benzamide

N-[4-methyl-3-[8-methyl-2-[(4-methyl-1,2-oxazol-5-yl)amino]-7-oxopteridin-6-yl]phenyl]-3-(trifluoromethyl)benzamide (PubChem CID 11649501) has the molecular formula C26H20F3N7O3 and a molecular weight of 535.49 g/mol. Its IUPAC name is N-[4-methyl-3-[8-methyl-2-[(4-methyl-1,2-oxazol-5-yl)amino]-7-oxopteridin-6-yl]phenyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[4-methyl-3-[8-methyl-2-[(4-methyl-1,2-oxazol-5-yl)amino]-7-oxopteridin-6-yl]phenyl]-3-(trifluoromethyl)benzamide
PubChem CID11649501
Molecular FormulaC26H20F3N7O3
Molecular Weight535.49 g/mol
Exact Mass535.16
IUPAC NameN-[4-methyl-3-[8-methyl-2-[(4-methyl-1,2-oxazol-5-yl)amino]-7-oxopteridin-6-yl]phenyl]-3-(trifluoromethyl)benzamide
SMILESCc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1-c1nc2cnc(Nc3oncc3C)nc2n(C)c1=O
InChIInChI=1S/C26H20F3N7O3/c1-13-7-8-17(32-22(37)15-5-4-6-16(9-15)26(27,28)29)10-18(13)20-24(38)36(3)21-19(33-20)12-30-25(34-21)35-23-14(2)11-31-39-23/h4-12H,1-3H3,(H,32,37)(H,30,34,35)
InChIKeyWRMOFLSFIHNXQT-UHFFFAOYSA-N
XLogP5.01
TPSA127.83 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.49
LogP ≤ 55.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[4-methyl-3-[8-methyl-2-[(4-methyl-1,2-oxazol-5-yl)amino]-7-oxopteridin-6-yl]phenyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[4-methyl-3-[8-methyl-2-[(4-methyl-1,2-oxazol-5-yl)amino]-7-oxopteridin-6-yl]phenyl]-3-(trifluoromethyl)benzamide (CID 11649501) is N-[4-methyl-3-[8-methyl-2-[(4-methyl-1,2-oxazol-5-yl)amino]-7-oxopteridin-6-yl]phenyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[4-methyl-3-[8-methyl-2-[(4-methyl-1,2-oxazol-5-yl)amino]-7-oxopteridin-6-yl]phenyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[4-methyl-3-[8-methyl-2-[(4-methyl-1,2-oxazol-5-yl)amino]-7-oxopteridin-6-yl]phenyl]-3-(trifluoromethyl)benzamide is Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1-c1nc2cnc(Nc3oncc3C)nc2n(C)c1=O.
What is the InChIKey of N-[4-methyl-3-[8-methyl-2-[(4-methyl-1,2-oxazol-5-yl)amino]-7-oxopteridin-6-yl]phenyl]-3-(trifluoromethyl)benzamide?
The InChIKey is WRMOFLSFIHNXQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20F3N7O3/c1-13-7-8-17(32-22(37)15-5-4-6-16(9-15)26(27,28)29)10-18(13)20-24(38)36(3)21-19(33-20)12-30-25(34-21)35-23-14(2)11-31-39-23/h4-12H,1-3H3,(H,32,37)(H,30,34,35).
What are the key properties of N-[4-methyl-3-[8-methyl-2-[(4-methyl-1,2-oxazol-5-yl)amino]-7-oxopteridin-6-yl]phenyl]-3-(trifluoromethyl)benzamide?
N-[4-methyl-3-[8-methyl-2-[(4-methyl-1,2-oxazol-5-yl)amino]-7-oxopteridin-6-yl]phenyl]-3-(trifluoromethyl)benzamide has a molecular weight of 535.49 g/mol, XLogP of 5.01, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-methyl-3-[8-methyl-2-[(4-methyl-1,2-oxazol-5-yl)amino]-7-oxopteridin-6-yl]phenyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 11649501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).