1-[4-methyl-3-[1-methyl-7-[(6-methyl-3-pyridinyl)amino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]phenyl]-3-[2-(trifluoromethoxy)phenyl]urea

C28H25F3N8O3 — CID 134304864

IUPAC1-[4-methyl-3-[1-methyl-7-[(6-methyl-3-pyridinyl)amino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]phenyl]-3-[2-(trifluoromethoxy)phenyl]urea
SMILESCc1ccc(Nc2ncc3c(n2)N(C)C(=O)N(c2cc(NC(=O)Nc4ccccc4OC(F)(F)F)ccc2C)C3)cn1
InChIInChI=1S/C28H25F3N8O3/c1-16-8-10-19(35-26(40)36-21-6-4-5-7-23(21)42-28(29,30)31)12-22(16)39-15-18-13-33-25(37-24(18)38(3)27(39)41)34-20-11-9-17(2)32-14-20/h4-14H,15H2,1-3H3,(H,33,34,37)(H2,35,36,40)
InChIKeyAHAGTWZBFAZNIH-UHFFFAOYSA-N
MW578.56 g/mol
LogP6.35
Rot. Bonds6

About 1-[4-methyl-3-[1-methyl-7-[(6-methyl-3-pyridinyl)amino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]phenyl]-3-[2-(trifluoromethoxy)phenyl]urea

1-[4-methyl-3-[1-methyl-7-[(6-methyl-3-pyridinyl)amino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]phenyl]-3-[2-(trifluoromethoxy)phenyl]urea (PubChem CID 134304864) has the molecular formula C28H25F3N8O3 and a molecular weight of 578.56 g/mol. Its IUPAC name is 1-[4-methyl-3-[1-methyl-7-[(6-methyl-3-pyridinyl)amino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]phenyl]-3-[2-(trifluoromethoxy)phenyl]urea.

Molecular Properties

Compound Name1-[4-methyl-3-[1-methyl-7-[(6-methyl-3-pyridinyl)amino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]phenyl]-3-[2-(trifluoromethoxy)phenyl]urea
PubChem CID134304864
Molecular FormulaC28H25F3N8O3
Molecular Weight578.56 g/mol
Exact Mass578.20
IUPAC Name1-[4-methyl-3-[1-methyl-7-[(6-methyl-3-pyridinyl)amino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]phenyl]-3-[2-(trifluoromethoxy)phenyl]urea
SMILESCc1ccc(Nc2ncc3c(n2)N(C)C(=O)N(c2cc(NC(=O)Nc4ccccc4OC(F)(F)F)ccc2C)C3)cn1
InChIInChI=1S/C28H25F3N8O3/c1-16-8-10-19(35-26(40)36-21-6-4-5-7-23(21)42-28(29,30)31)12-22(16)39-15-18-13-33-25(37-24(18)38(3)27(39)41)34-20-11-9-17(2)32-14-20/h4-14H,15H2,1-3H3,(H,33,34,37)(H2,35,36,40)
InChIKeyAHAGTWZBFAZNIH-UHFFFAOYSA-N
XLogP6.35
TPSA124.61 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.56
LogP ≤ 56.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 1-[4-methyl-3-[1-methyl-7-[(6-methyl-3-pyridinyl)amino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]phenyl]-3-[2-(trifluoromethoxy)phenyl]urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[4-methyl-3-[1-methyl-7-[(6-methyl-3-pyridinyl)amino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]phenyl]-3-[2-(trifluoromethoxy)phenyl]urea?
The IUPAC name of 1-[4-methyl-3-[1-methyl-7-[(6-methyl-3-pyridinyl)amino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]phenyl]-3-[2-(trifluoromethoxy)phenyl]urea (CID 134304864) is 1-[4-methyl-3-[1-methyl-7-[(6-methyl-3-pyridinyl)amino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]phenyl]-3-[2-(trifluoromethoxy)phenyl]urea.
What is the SMILES notation for 1-[4-methyl-3-[1-methyl-7-[(6-methyl-3-pyridinyl)amino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]phenyl]-3-[2-(trifluoromethoxy)phenyl]urea?
The canonical SMILES for 1-[4-methyl-3-[1-methyl-7-[(6-methyl-3-pyridinyl)amino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]phenyl]-3-[2-(trifluoromethoxy)phenyl]urea is Cc1ccc(Nc2ncc3c(n2)N(C)C(=O)N(c2cc(NC(=O)Nc4ccccc4OC(F)(F)F)ccc2C)C3)cn1.
What is the InChIKey of 1-[4-methyl-3-[1-methyl-7-[(6-methyl-3-pyridinyl)amino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]phenyl]-3-[2-(trifluoromethoxy)phenyl]urea?
The InChIKey is AHAGTWZBFAZNIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25F3N8O3/c1-16-8-10-19(35-26(40)36-21-6-4-5-7-23(21)42-28(29,30)31)12-22(16)39-15-18-13-33-25(37-24(18)38(3)27(39)41)34-20-11-9-17(2)32-14-20/h4-14H,15H2,1-3H3,(H,33,34,37)(H2,35,36,40).
What are the key properties of 1-[4-methyl-3-[1-methyl-7-[(6-methyl-3-pyridinyl)amino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]phenyl]-3-[2-(trifluoromethoxy)phenyl]urea?
1-[4-methyl-3-[1-methyl-7-[(6-methyl-3-pyridinyl)amino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]phenyl]-3-[2-(trifluoromethoxy)phenyl]urea has a molecular weight of 578.56 g/mol, XLogP of 6.35, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-methyl-3-[1-methyl-7-[(6-methyl-3-pyridinyl)amino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]phenyl]-3-[2-(trifluoromethoxy)phenyl]urea is sourced from PubChem (CID 134304864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).