N-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]-6-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]pyrimido[5,4-d]pyrimidin-4-amine

C26H23F3N8O — CID 162428781

About N-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]-6-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]pyrimido[5,4-d]pyrimidin-4-amine

N-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]-6-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]pyrimido[5,4-d]pyrimidin-4-amine (PubChem CID 162428781) has the molecular formula C26H23F3N8O and a molecular weight of 520.52 g/mol. Its IUPAC name is N-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]-6-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]pyrimido[5,4-d]pyrimidin-4-amine.

Molecular Properties

• Compound Name: N-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]-6-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]pyrimido[5,4-d]pyrimidin-4-amine
• PubChem CID: 162428781
• Molecular Formula: C26H23F3N8O
• Molecular Weight: 520.52 g/mol
• Exact Mass: 520.19
• IUPAC Name: N-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]-6-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]pyrimido[5,4-d]pyrimidin-4-amine
• SMILES: Cc1cc(Nc2ncnc3cnc(N4CCC[C@H]4C(F)(F)F)nc23)ccc1Oc1ccc2c(c1)ncn2C
• InChI: InChI=1S/C26H23F3N8O/c1-15-10-16(5-8-21(15)38-17-6-7-20-18(11-17)33-14-36(20)2)34-24-23-19(31-13-32-24)12-30-25(35-23)37-9-3-4-22(37)26(27,28)29/h5-8,10-14,22H,3-4,9H2,1-2H3,(H,31,32,34)/t22-/m0/s1
• InChIKey: VLIPGNGQSGNOAX-QFIPXVFZSA-N
• XLogP: 5.68
• TPSA: 93.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	520.52
LogP ≤ 5	5.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]-6-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]pyrimido[5,4-d]pyrimidin-4-amine?

The IUPAC name of N-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]-6-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]pyrimido[5,4-d]pyrimidin-4-amine (CID 162428781) is N-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]-6-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]pyrimido[5,4-d]pyrimidin-4-amine.

What is the SMILES notation for N-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]-6-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]pyrimido[5,4-d]pyrimidin-4-amine?

The canonical SMILES for N-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]-6-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]pyrimido[5,4-d]pyrimidin-4-amine is Cc1cc(Nc2ncnc3cnc(N4CCC[C@H]4C(F)(F)F)nc23)ccc1Oc1ccc2c(c1)ncn2C.

What is the InChIKey of N-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]-6-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]pyrimido[5,4-d]pyrimidin-4-amine?

The InChIKey is VLIPGNGQSGNOAX-QFIPXVFZSA-N. The full InChI is InChI=1S/C26H23F3N8O/c1-15-10-16(5-8-21(15)38-17-6-7-20-18(11-17)33-14-36(20)2)34-24-23-19(31-13-32-24)12-30-25(35-23)37-9-3-4-22(37)26(27,28)29/h5-8,10-14,22H,3-4,9H2,1-2H3,(H,31,32,34)/t22-/m0/s1.

What are the key properties of N-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]-6-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]pyrimido[5,4-d]pyrimidin-4-amine?

N-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]-6-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]pyrimido[5,4-d]pyrimidin-4-amine has a molecular weight of 520.52 g/mol, XLogP of 5.68, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]-6-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]pyrimido[5,4-d]pyrimidin-4-amine is sourced from PubChem (CID 162428781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).