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

C27H26F3N9O — CID 166927857

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

N-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]-6-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrimido[5,4-d]pyrimidin-4-amine (PubChem CID 166927857) has the molecular formula C27H26F3N9O and a molecular weight of 549.56 g/mol. Its IUPAC name is N-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]-6-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrimido[5,4-d]pyrimidin-4-amine.

Molecular Properties

• Compound Name: N-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]-6-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrimido[5,4-d]pyrimidin-4-amine
• PubChem CID: 166927857
• Molecular Formula: C27H26F3N9O
• Molecular Weight: 549.56 g/mol
• Exact Mass: 549.22
• IUPAC Name: N-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]-6-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrimido[5,4-d]pyrimidin-4-amine
• SMILES: Cc1cc(Nc2ncnc3cnc(N4CCN(CC(F)(F)F)CC4)nc23)ccc1Oc1ccc2c(c1)ncn2C
• InChI: InChI=1S/C27H26F3N9O/c1-17-11-18(3-6-23(17)40-19-4-5-22-20(12-19)34-16-37(22)2)35-25-24-21(32-15-33-25)13-31-26(36-24)39-9-7-38(8-10-39)14-27(28,29)30/h3-6,11-13,15-16H,7-10,14H2,1-2H3,(H,32,33,35)
• InChIKey: QMWPFIWTTCGPGW-UHFFFAOYSA-N
• XLogP: 4.84
• TPSA: 97.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.56
LogP ≤ 5	4.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of N-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]-6-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrimido[5,4-d]pyrimidin-4-amine (CID 166927857) is N-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]-6-[4-(2,2,2-trifluoroethyl)piperazin-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-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrimido[5,4-d]pyrimidin-4-amine?

The canonical SMILES for N-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]-6-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrimido[5,4-d]pyrimidin-4-amine is Cc1cc(Nc2ncnc3cnc(N4CCN(CC(F)(F)F)CC4)nc23)ccc1Oc1ccc2c(c1)ncn2C.

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

The InChIKey is QMWPFIWTTCGPGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F3N9O/c1-17-11-18(3-6-23(17)40-19-4-5-22-20(12-19)34-16-37(22)2)35-25-24-21(32-15-33-25)13-31-26(36-24)39-9-7-38(8-10-39)14-27(28,29)30/h3-6,11-13,15-16H,7-10,14H2,1-2H3,(H,32,33,35).

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

N-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]-6-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrimido[5,4-d]pyrimidin-4-amine has a molecular weight of 549.56 g/mol, XLogP of 4.84, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]-6-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrimido[5,4-d]pyrimidin-4-amine is sourced from PubChem (CID 166927857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).