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

C30H28F3N7O — CID 122640308

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

N-[3-[8-cyclopropyl-2-[(6-methyl-3-pyridinyl)amino]-5,7-dihydropyrimido[4,5-d]pyrimidin-6-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide (PubChem CID 122640308) has the molecular formula C30H28F3N7O and a molecular weight of 559.60 g/mol. Its IUPAC name is N-[3-[8-cyclopropyl-2-[(6-methyl-3-pyridinyl)amino]-5,7-dihydropyrimido[4,5-d]pyrimidin-6-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: N-[3-[8-cyclopropyl-2-[(6-methyl-3-pyridinyl)amino]-5,7-dihydropyrimido[4,5-d]pyrimidin-6-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide
• PubChem CID: 122640308
• Molecular Formula: C30H28F3N7O
• Molecular Weight: 559.60 g/mol
• Exact Mass: 559.23
• IUPAC Name: N-[3-[8-cyclopropyl-2-[(6-methyl-3-pyridinyl)amino]-5,7-dihydropyrimido[4,5-d]pyrimidin-6-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide
• SMILES: Cc1ccc(Nc2ncc3c(n2)N(C2CC2)CN(c2cc(NC(=O)c4cccc(C(F)(F)F)c4)ccc2C)C3)cn1
• InChI: InChI=1S/C30H28F3N7O/c1-18-6-8-23(36-28(41)20-4-3-5-22(12-20)30(31,32)33)13-26(18)39-16-21-14-35-29(37-24-9-7-19(2)34-15-24)38-27(21)40(17-39)25-10-11-25/h3-9,12-15,25H,10-11,16-17H2,1-2H3,(H,36,41)(H,35,37,38)
• InChIKey: XSUZTJKYZLTBKA-UHFFFAOYSA-N
• XLogP: 6.45
• TPSA: 86.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	559.60
LogP ≤ 5	6.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of N-[3-[8-cyclopropyl-2-[(6-methyl-3-pyridinyl)amino]-5,7-dihydropyrimido[4,5-d]pyrimidin-6-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide (CID 122640308) is N-[3-[8-cyclopropyl-2-[(6-methyl-3-pyridinyl)amino]-5,7-dihydropyrimido[4,5-d]pyrimidin-6-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide.

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

The canonical SMILES for N-[3-[8-cyclopropyl-2-[(6-methyl-3-pyridinyl)amino]-5,7-dihydropyrimido[4,5-d]pyrimidin-6-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide is Cc1ccc(Nc2ncc3c(n2)N(C2CC2)CN(c2cc(NC(=O)c4cccc(C(F)(F)F)c4)ccc2C)C3)cn1.

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

The InChIKey is XSUZTJKYZLTBKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28F3N7O/c1-18-6-8-23(36-28(41)20-4-3-5-22(12-20)30(31,32)33)13-26(18)39-16-21-14-35-29(37-24-9-7-19(2)34-15-24)38-27(21)40(17-39)25-10-11-25/h3-9,12-15,25H,10-11,16-17H2,1-2H3,(H,36,41)(H,35,37,38).

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

N-[3-[8-cyclopropyl-2-[(6-methyl-3-pyridinyl)amino]-5,7-dihydropyrimido[4,5-d]pyrimidin-6-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide has a molecular weight of 559.60 g/mol, XLogP of 6.45, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[8-cyclopropyl-2-[(6-methyl-3-pyridinyl)amino]-5,7-dihydropyrimido[4,5-d]pyrimidin-6-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 122640308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).