4-N-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]-6-N-[(2S)-1-(trifluoromethoxy)propan-2-yl]pyrimido[5,4-d]pyrimidine-4,6-diamine

C25H23F3N8O2 — CID 167318845

About 4-N-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]-6-N-[(2S)-1-(trifluoromethoxy)propan-2-yl]pyrimido[5,4-d]pyrimidine-4,6-diamine

4-N-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]-6-N-[(2S)-1-(trifluoromethoxy)propan-2-yl]pyrimido[5,4-d]pyrimidine-4,6-diamine (PubChem CID 167318845) has the molecular formula C25H23F3N8O2 and a molecular weight of 524.51 g/mol. Its IUPAC name is 4-N-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]-6-N-[(2S)-1-(trifluoromethoxy)propan-2-yl]pyrimido[5,4-d]pyrimidine-4,6-diamine.

Molecular Properties

• Compound Name: 4-N-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]-6-N-[(2S)-1-(trifluoromethoxy)propan-2-yl]pyrimido[5,4-d]pyrimidine-4,6-diamine
• PubChem CID: 167318845
• Molecular Formula: C25H23F3N8O2
• Molecular Weight: 524.51 g/mol
• Exact Mass: 524.19
• IUPAC Name: 4-N-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]-6-N-[(2S)-1-(trifluoromethoxy)propan-2-yl]pyrimido[5,4-d]pyrimidine-4,6-diamine
• SMILES: Cc1cc(Nc2ncnc3cnc(N[C@@H](C)COC(F)(F)F)nc23)ccc1Oc1ccc2c(c1)ncn2C
• InChI: InChI=1S/C25H23F3N8O2/c1-14-8-16(4-7-21(14)38-17-5-6-20-18(9-17)32-13-36(20)3)34-23-22-19(30-12-31-23)10-29-24(35-22)33-15(2)11-37-25(26,27)28/h4-10,12-13,15H,11H2,1-3H3,(H,29,33,35)(H,30,31,34)/t15-/m0/s1
• InChIKey: VKNVVEWGMHIBFR-HNNXBMFYSA-N
• XLogP: 5.49
• TPSA: 111.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	524.51
LogP ≤ 5	5.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 4-N-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]-6-N-[(2S)-1-(trifluoromethoxy)propan-2-yl]pyrimido[5,4-d]pyrimidine-4,6-diamine?

The IUPAC name of 4-N-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]-6-N-[(2S)-1-(trifluoromethoxy)propan-2-yl]pyrimido[5,4-d]pyrimidine-4,6-diamine (CID 167318845) is 4-N-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]-6-N-[(2S)-1-(trifluoromethoxy)propan-2-yl]pyrimido[5,4-d]pyrimidine-4,6-diamine.

What is the SMILES notation for 4-N-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]-6-N-[(2S)-1-(trifluoromethoxy)propan-2-yl]pyrimido[5,4-d]pyrimidine-4,6-diamine?

The canonical SMILES for 4-N-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]-6-N-[(2S)-1-(trifluoromethoxy)propan-2-yl]pyrimido[5,4-d]pyrimidine-4,6-diamine is Cc1cc(Nc2ncnc3cnc(N[C@@H](C)COC(F)(F)F)nc23)ccc1Oc1ccc2c(c1)ncn2C.

What is the InChIKey of 4-N-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]-6-N-[(2S)-1-(trifluoromethoxy)propan-2-yl]pyrimido[5,4-d]pyrimidine-4,6-diamine?

The InChIKey is VKNVVEWGMHIBFR-HNNXBMFYSA-N. The full InChI is InChI=1S/C25H23F3N8O2/c1-14-8-16(4-7-21(14)38-17-5-6-20-18(9-17)32-13-36(20)3)34-23-22-19(30-12-31-23)10-29-24(35-22)33-15(2)11-37-25(26,27)28/h4-10,12-13,15H,11H2,1-3H3,(H,29,33,35)(H,30,31,34)/t15-/m0/s1.

What are the key properties of 4-N-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]-6-N-[(2S)-1-(trifluoromethoxy)propan-2-yl]pyrimido[5,4-d]pyrimidine-4,6-diamine?

4-N-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]-6-N-[(2S)-1-(trifluoromethoxy)propan-2-yl]pyrimido[5,4-d]pyrimidine-4,6-diamine has a molecular weight of 524.51 g/mol, XLogP of 5.49, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-N-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]-6-N-[(2S)-1-(trifluoromethoxy)propan-2-yl]pyrimido[5,4-d]pyrimidine-4,6-diamine is sourced from PubChem (CID 167318845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).