N-[3-[1-cyclopropyl-7-[(3-methyl-1,2-oxazol-5-yl)amino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide

C28H24F3N7O3 — CID 11261550

IUPACN-[3-[1-cyclopropyl-7-[(3-methyl-1,2-oxazol-5-yl)amino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide
SMILESCc1cc(Nc2ncc3c(n2)N(C2CC2)C(=O)N(c2cc(NC(=O)c4cccc(C(F)(F)F)c4)ccc2C)C3)on1
InChIInChI=1S/C28H24F3N7O3/c1-15-6-7-20(33-25(39)17-4-3-5-19(11-17)28(29,30)31)12-22(15)37-14-18-13-32-26(34-23-10-16(2)36-41-23)35-24(18)38(27(37)40)21-8-9-21/h3-7,10-13,21H,8-9,14H2,1-2H3,(H,33,39)(H,32,34,35)
InChIKeyUYKRIUOZZAKKKN-UHFFFAOYSA-N
MW563.54 g/mol
LogP6.21
Rot. Bonds6

About N-[3-[1-cyclopropyl-7-[(3-methyl-1,2-oxazol-5-yl)amino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide

N-[3-[1-cyclopropyl-7-[(3-methyl-1,2-oxazol-5-yl)amino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide (PubChem CID 11261550) has the molecular formula C28H24F3N7O3 and a molecular weight of 563.54 g/mol. Its IUPAC name is N-[3-[1-cyclopropyl-7-[(3-methyl-1,2-oxazol-5-yl)amino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[3-[1-cyclopropyl-7-[(3-methyl-1,2-oxazol-5-yl)amino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide
PubChem CID11261550
Molecular FormulaC28H24F3N7O3
Molecular Weight563.54 g/mol
Exact Mass563.19
IUPAC NameN-[3-[1-cyclopropyl-7-[(3-methyl-1,2-oxazol-5-yl)amino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide
SMILESCc1cc(Nc2ncc3c(n2)N(C2CC2)C(=O)N(c2cc(NC(=O)c4cccc(C(F)(F)F)c4)ccc2C)C3)on1
InChIInChI=1S/C28H24F3N7O3/c1-15-6-7-20(33-25(39)17-4-3-5-19(11-17)28(29,30)31)12-22(15)37-14-18-13-32-26(34-23-10-16(2)36-41-23)35-24(18)38(27(37)40)21-8-9-21/h3-7,10-13,21H,8-9,14H2,1-2H3,(H,33,39)(H,32,34,35)
InChIKeyUYKRIUOZZAKKKN-UHFFFAOYSA-N
XLogP6.21
TPSA116.49 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.54
LogP ≤ 56.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-[3-[1-cyclopropyl-7-[(3-methyl-1,2-oxazol-5-yl)amino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3-[1-cyclopropyl-7-[(3-methyl-1,2-oxazol-5-yl)amino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[3-[1-cyclopropyl-7-[(3-methyl-1,2-oxazol-5-yl)amino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide (CID 11261550) is N-[3-[1-cyclopropyl-7-[(3-methyl-1,2-oxazol-5-yl)amino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[3-[1-cyclopropyl-7-[(3-methyl-1,2-oxazol-5-yl)amino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[3-[1-cyclopropyl-7-[(3-methyl-1,2-oxazol-5-yl)amino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide is Cc1cc(Nc2ncc3c(n2)N(C2CC2)C(=O)N(c2cc(NC(=O)c4cccc(C(F)(F)F)c4)ccc2C)C3)on1.
What is the InChIKey of N-[3-[1-cyclopropyl-7-[(3-methyl-1,2-oxazol-5-yl)amino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide?
The InChIKey is UYKRIUOZZAKKKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24F3N7O3/c1-15-6-7-20(33-25(39)17-4-3-5-19(11-17)28(29,30)31)12-22(15)37-14-18-13-32-26(34-23-10-16(2)36-41-23)35-24(18)38(27(37)40)21-8-9-21/h3-7,10-13,21H,8-9,14H2,1-2H3,(H,33,39)(H,32,34,35).
What are the key properties of N-[3-[1-cyclopropyl-7-[(3-methyl-1,2-oxazol-5-yl)amino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide?
N-[3-[1-cyclopropyl-7-[(3-methyl-1,2-oxazol-5-yl)amino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide has a molecular weight of 563.54 g/mol, XLogP of 6.21, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[1-cyclopropyl-7-[(3-methyl-1,2-oxazol-5-yl)amino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 11261550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).