N-[3-[1-[(1S,3R)-3-hydroxycyclopentyl]-7-(methylamino)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]-4-methylphenyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide

C33H39F3N8O3 — CID 168810788

About N-[3-[1-[(1S,3R)-3-hydroxycyclopentyl]-7-(methylamino)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]-4-methylphenyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide

N-[3-[1-[(1S,3R)-3-hydroxycyclopentyl]-7-(methylamino)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]-4-methylphenyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide (PubChem CID 168810788) has the molecular formula C33H39F3N8O3 and a molecular weight of 652.72 g/mol. Its IUPAC name is N-[3-[1-[(1S,3R)-3-hydroxycyclopentyl]-7-(methylamino)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]-4-methylphenyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: N-[3-[1-[(1S,3R)-3-hydroxycyclopentyl]-7-(methylamino)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]-4-methylphenyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide
• PubChem CID: 168810788
• Molecular Formula: C33H39F3N8O3
• Molecular Weight: 652.72 g/mol
• Exact Mass: 652.31
• IUPAC Name: N-[3-[1-[(1S,3R)-3-hydroxycyclopentyl]-7-(methylamino)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]-4-methylphenyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide
• SMILES: CNc1ncc2c(n1)N([C@H]1CC[C@@H](O)C1)C(=O)N(c1cc(NC(=O)c3ccc(CN4CCN(C)CC4)c(C(F)(F)F)c3)ccc1C)C2
• InChI: InChI=1S/C33H39F3N8O3/c1-20-4-7-24(39-30(46)21-5-6-22(27(14-21)33(34,35)36)18-42-12-10-41(3)11-13-42)15-28(20)43-19-23-17-38-31(37-2)40-29(23)44(32(43)47)25-8-9-26(45)16-25/h4-7,14-15,17,25-26,45H,8-13,16,18-19H2,1-3H3,(H,39,46)(H,37,38,40)/t25-,26+/m0/s1
• InChIKey: CETYGYZQBKXQLB-IZZNHLLZSA-N
• XLogP: 4.71
• TPSA: 117.17 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	652.72
LogP ≤ 5	4.71
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[3-[1-[(1S,3R)-3-hydroxycyclopentyl]-7-(methylamino)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]-4-methylphenyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide?

The IUPAC name of N-[3-[1-[(1S,3R)-3-hydroxycyclopentyl]-7-(methylamino)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]-4-methylphenyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide (CID 168810788) is N-[3-[1-[(1S,3R)-3-hydroxycyclopentyl]-7-(methylamino)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]-4-methylphenyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide.

What is the SMILES notation for N-[3-[1-[(1S,3R)-3-hydroxycyclopentyl]-7-(methylamino)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]-4-methylphenyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide?

The canonical SMILES for N-[3-[1-[(1S,3R)-3-hydroxycyclopentyl]-7-(methylamino)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]-4-methylphenyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide is CNc1ncc2c(n1)N([C@H]1CC[C@@H](O)C1)C(=O)N(c1cc(NC(=O)c3ccc(CN4CCN(C)CC4)c(C(F)(F)F)c3)ccc1C)C2.

What is the InChIKey of N-[3-[1-[(1S,3R)-3-hydroxycyclopentyl]-7-(methylamino)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]-4-methylphenyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide?

The InChIKey is CETYGYZQBKXQLB-IZZNHLLZSA-N. The full InChI is InChI=1S/C33H39F3N8O3/c1-20-4-7-24(39-30(46)21-5-6-22(27(14-21)33(34,35)36)18-42-12-10-41(3)11-13-42)15-28(20)43-19-23-17-38-31(37-2)40-29(23)44(32(43)47)25-8-9-26(45)16-25/h4-7,14-15,17,25-26,45H,8-13,16,18-19H2,1-3H3,(H,39,46)(H,37,38,40)/t25-,26+/m0/s1.

What are the key properties of N-[3-[1-[(1S,3R)-3-hydroxycyclopentyl]-7-(methylamino)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]-4-methylphenyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide?

N-[3-[1-[(1S,3R)-3-hydroxycyclopentyl]-7-(methylamino)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]-4-methylphenyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide has a molecular weight of 652.72 g/mol, XLogP of 4.71, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[1-[(1S,3R)-3-hydroxycyclopentyl]-7-(methylamino)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]-4-methylphenyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 168810788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).