N-[4-chloro-3-[8-methyl-2-[(6-methyl-3-pyridinyl)amino]-5,7-dihydropyrimido[4,5-d]pyrimidin-6-yl]phenyl]-3-(trifluoromethyl)benzamide

C27H23ClF3N7O — CID 122648657

About N-[4-chloro-3-[8-methyl-2-[(6-methyl-3-pyridinyl)amino]-5,7-dihydropyrimido[4,5-d]pyrimidin-6-yl]phenyl]-3-(trifluoromethyl)benzamide

N-[4-chloro-3-[8-methyl-2-[(6-methyl-3-pyridinyl)amino]-5,7-dihydropyrimido[4,5-d]pyrimidin-6-yl]phenyl]-3-(trifluoromethyl)benzamide (PubChem CID 122648657) has the molecular formula C27H23ClF3N7O and a molecular weight of 553.98 g/mol. Its IUPAC name is N-[4-chloro-3-[8-methyl-2-[(6-methyl-3-pyridinyl)amino]-5,7-dihydropyrimido[4,5-d]pyrimidin-6-yl]phenyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: N-[4-chloro-3-[8-methyl-2-[(6-methyl-3-pyridinyl)amino]-5,7-dihydropyrimido[4,5-d]pyrimidin-6-yl]phenyl]-3-(trifluoromethyl)benzamide
• PubChem CID: 122648657
• Molecular Formula: C27H23ClF3N7O
• Molecular Weight: 553.98 g/mol
• Exact Mass: 553.16
• IUPAC Name: N-[4-chloro-3-[8-methyl-2-[(6-methyl-3-pyridinyl)amino]-5,7-dihydropyrimido[4,5-d]pyrimidin-6-yl]phenyl]-3-(trifluoromethyl)benzamide
• SMILES: Cc1ccc(Nc2ncc3c(n2)N(C)CN(c2cc(NC(=O)c4cccc(C(F)(F)F)c4)ccc2Cl)C3)cn1
• InChI: InChI=1S/C27H23ClF3N7O/c1-16-6-7-21(13-32-16)35-26-33-12-18-14-38(15-37(2)24(18)36-26)23-11-20(8-9-22(23)28)34-25(39)17-4-3-5-19(10-17)27(29,30)31/h3-13H,14-15H2,1-2H3,(H,34,39)(H,33,35,36)
• InChIKey: OBWDRQFBVXPTLA-UHFFFAOYSA-N
• XLogP: 6.26
• TPSA: 86.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.98
LogP ≤ 5	6.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-3-[8-methyl-2-[(6-methyl-3-pyridinyl)amino]-5,7-dihydropyrimido[4,5-d]pyrimidin-6-yl]phenyl]-3-(trifluoromethyl)benzamide?

The IUPAC name of N-[4-chloro-3-[8-methyl-2-[(6-methyl-3-pyridinyl)amino]-5,7-dihydropyrimido[4,5-d]pyrimidin-6-yl]phenyl]-3-(trifluoromethyl)benzamide (CID 122648657) is N-[4-chloro-3-[8-methyl-2-[(6-methyl-3-pyridinyl)amino]-5,7-dihydropyrimido[4,5-d]pyrimidin-6-yl]phenyl]-3-(trifluoromethyl)benzamide.

What is the SMILES notation for N-[4-chloro-3-[8-methyl-2-[(6-methyl-3-pyridinyl)amino]-5,7-dihydropyrimido[4,5-d]pyrimidin-6-yl]phenyl]-3-(trifluoromethyl)benzamide?

The canonical SMILES for N-[4-chloro-3-[8-methyl-2-[(6-methyl-3-pyridinyl)amino]-5,7-dihydropyrimido[4,5-d]pyrimidin-6-yl]phenyl]-3-(trifluoromethyl)benzamide is Cc1ccc(Nc2ncc3c(n2)N(C)CN(c2cc(NC(=O)c4cccc(C(F)(F)F)c4)ccc2Cl)C3)cn1.

What is the InChIKey of N-[4-chloro-3-[8-methyl-2-[(6-methyl-3-pyridinyl)amino]-5,7-dihydropyrimido[4,5-d]pyrimidin-6-yl]phenyl]-3-(trifluoromethyl)benzamide?

The InChIKey is OBWDRQFBVXPTLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23ClF3N7O/c1-16-6-7-21(13-32-16)35-26-33-12-18-14-38(15-37(2)24(18)36-26)23-11-20(8-9-22(23)28)34-25(39)17-4-3-5-19(10-17)27(29,30)31/h3-13H,14-15H2,1-2H3,(H,34,39)(H,33,35,36).

What are the key properties of N-[4-chloro-3-[8-methyl-2-[(6-methyl-3-pyridinyl)amino]-5,7-dihydropyrimido[4,5-d]pyrimidin-6-yl]phenyl]-3-(trifluoromethyl)benzamide?

N-[4-chloro-3-[8-methyl-2-[(6-methyl-3-pyridinyl)amino]-5,7-dihydropyrimido[4,5-d]pyrimidin-6-yl]phenyl]-3-(trifluoromethyl)benzamide has a molecular weight of 553.98 g/mol, XLogP of 6.26, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-chloro-3-[8-methyl-2-[(6-methyl-3-pyridinyl)amino]-5,7-dihydropyrimido[4,5-d]pyrimidin-6-yl]phenyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 122648657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).