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

C51H44F6N14O4 — CID 123488414

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

N-[3-[1-[2-[[2-(7-amino-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl)-4-[[3-(trifluoromethyl)benzoyl]amino]phenyl]methyl]cyclopropyl]-7-[(2,5-dimethylpyrazol-3-yl)amino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide (PubChem CID 123488414) has the molecular formula C51H44F6N14O4 and a molecular weight of 1030.99 g/mol. Its IUPAC name is N-[3-[1-[2-[[2-(7-amino-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl)-4-[[3-(trifluoromethyl)benzoyl]amino]phenyl]methyl]cyclopropyl]-7-[(2,5-dimethylpyrazol-3-yl)amino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: N-[3-[1-[2-[[2-(7-amino-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl)-4-[[3-(trifluoromethyl)benzoyl]amino]phenyl]methyl]cyclopropyl]-7-[(2,5-dimethylpyrazol-3-yl)amino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide
• PubChem CID: 123488414
• Molecular Formula: C51H44F6N14O4
• Molecular Weight: 1030.99 g/mol
• Exact Mass: 1030.36
• IUPAC Name: N-[3-[1-[2-[[2-(7-amino-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl)-4-[[3-(trifluoromethyl)benzoyl]amino]phenyl]methyl]cyclopropyl]-7-[(2,5-dimethylpyrazol-3-yl)amino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide
• SMILES: Cc1cc(Nc2ncc3c(n2)N(C2CC2Cc2ccc(NC(=O)c4cccc(C(F)(F)F)c4)cc2N2Cc4cnc(N)nc4N(C)C2=O)C(=O)N(c2cc(NC(=O)c4cccc(C(F)(F)F)c4)ccc2C)C3)n(C)n1
• InChI: InChI=1S/C51H44F6N14O4/c1-26-11-13-36(61-44(72)29-7-5-9-34(17-29)50(52,53)54)20-38(26)69-25-33-23-60-47(63-41-15-27(2)66-68(41)4)65-43(33)71(49(69)75)40-19-31(40)16-28-12-14-37(62-45(73)30-8-6-10-35(18-30)51(55,56)57)21-39(28)70-24-32-22-59-46(58)64-42(32)67(3)48(70)74/h5-15,17-18,20-23,31,40H,16,19,24-25H2,1-4H3,(H,61,72)(H,62,73)(H2,58,59,64)(H,60,63,65)
• InChIKey: DDQNZOAQTUSYLU-UHFFFAOYSA-N
• XLogP: 9.64
• TPSA: 212.73 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1030.99
LogP ≤ 5	9.64
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of N-[3-[1-[2-[[2-(7-amino-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl)-4-[[3-(trifluoromethyl)benzoyl]amino]phenyl]methyl]cyclopropyl]-7-[(2,5-dimethylpyrazol-3-yl)amino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide?

The IUPAC name of N-[3-[1-[2-[[2-(7-amino-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl)-4-[[3-(trifluoromethyl)benzoyl]amino]phenyl]methyl]cyclopropyl]-7-[(2,5-dimethylpyrazol-3-yl)amino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide (CID 123488414) is N-[3-[1-[2-[[2-(7-amino-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl)-4-[[3-(trifluoromethyl)benzoyl]amino]phenyl]methyl]cyclopropyl]-7-[(2,5-dimethylpyrazol-3-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-[2-[[2-(7-amino-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl)-4-[[3-(trifluoromethyl)benzoyl]amino]phenyl]methyl]cyclopropyl]-7-[(2,5-dimethylpyrazol-3-yl)amino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide?

The canonical SMILES for N-[3-[1-[2-[[2-(7-amino-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl)-4-[[3-(trifluoromethyl)benzoyl]amino]phenyl]methyl]cyclopropyl]-7-[(2,5-dimethylpyrazol-3-yl)amino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide is Cc1cc(Nc2ncc3c(n2)N(C2CC2Cc2ccc(NC(=O)c4cccc(C(F)(F)F)c4)cc2N2Cc4cnc(N)nc4N(C)C2=O)C(=O)N(c2cc(NC(=O)c4cccc(C(F)(F)F)c4)ccc2C)C3)n(C)n1.

What is the InChIKey of N-[3-[1-[2-[[2-(7-amino-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl)-4-[[3-(trifluoromethyl)benzoyl]amino]phenyl]methyl]cyclopropyl]-7-[(2,5-dimethylpyrazol-3-yl)amino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide?

The InChIKey is DDQNZOAQTUSYLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H44F6N14O4/c1-26-11-13-36(61-44(72)29-7-5-9-34(17-29)50(52,53)54)20-38(26)69-25-33-23-60-47(63-41-15-27(2)66-68(41)4)65-43(33)71(49(69)75)40-19-31(40)16-28-12-14-37(62-45(73)30-8-6-10-35(18-30)51(55,56)57)21-39(28)70-24-32-22-59-46(58)64-42(32)67(3)48(70)74/h5-15,17-18,20-23,31,40H,16,19,24-25H2,1-4H3,(H,61,72)(H,62,73)(H2,58,59,64)(H,60,63,65).

What are the key properties of N-[3-[1-[2-[[2-(7-amino-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl)-4-[[3-(trifluoromethyl)benzoyl]amino]phenyl]methyl]cyclopropyl]-7-[(2,5-dimethylpyrazol-3-yl)amino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide?

N-[3-[1-[2-[[2-(7-amino-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl)-4-[[3-(trifluoromethyl)benzoyl]amino]phenyl]methyl]cyclopropyl]-7-[(2,5-dimethylpyrazol-3-yl)amino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide has a molecular weight of 1030.99 g/mol, XLogP of 9.64, 11 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[1-[2-[[2-(7-amino-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl)-4-[[3-(trifluoromethyl)benzoyl]amino]phenyl]methyl]cyclopropyl]-7-[(2,5-dimethylpyrazol-3-yl)amino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 123488414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).