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

C26H24F3N9O — CID 167318643

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

N-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]-6-[(3S)-3-(trifluoromethyl)piperazin-1-yl]pyrimido[5,4-d]pyrimidin-4-amine (PubChem CID 167318643) has the molecular formula C26H24F3N9O and a molecular weight of 535.53 g/mol. Its IUPAC name is N-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]-6-[(3S)-3-(trifluoromethyl)piperazin-1-yl]pyrimido[5,4-d]pyrimidin-4-amine.

Molecular Properties

• Compound Name: N-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]-6-[(3S)-3-(trifluoromethyl)piperazin-1-yl]pyrimido[5,4-d]pyrimidin-4-amine
• PubChem CID: 167318643
• Molecular Formula: C26H24F3N9O
• Molecular Weight: 535.53 g/mol
• Exact Mass: 535.21
• IUPAC Name: N-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]-6-[(3S)-3-(trifluoromethyl)piperazin-1-yl]pyrimido[5,4-d]pyrimidin-4-amine
• SMILES: Cc1cc(Nc2ncnc3cnc(N4CCN[C@H](C(F)(F)F)C4)nc23)ccc1Oc1ccc2c(c1)ncn2C
• InChI: InChI=1S/C26H24F3N9O/c1-15-9-16(3-6-21(15)39-17-4-5-20-18(10-17)34-14-37(20)2)35-24-23-19(32-13-33-24)11-31-25(36-23)38-8-7-30-22(12-38)26(27,28)29/h3-6,9-11,13-14,22,30H,7-8,12H2,1-2H3,(H,32,33,35)/t22-/m0/s1
• InChIKey: ZTGFPPHDKVKTQC-QFIPXVFZSA-N
• XLogP: 4.49
• TPSA: 105.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.53
LogP ≤ 5	4.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of N-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]-6-[(3S)-3-(trifluoromethyl)piperazin-1-yl]pyrimido[5,4-d]pyrimidin-4-amine (CID 167318643) is N-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]-6-[(3S)-3-(trifluoromethyl)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-[(3S)-3-(trifluoromethyl)piperazin-1-yl]pyrimido[5,4-d]pyrimidin-4-amine?

The canonical SMILES for N-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]-6-[(3S)-3-(trifluoromethyl)piperazin-1-yl]pyrimido[5,4-d]pyrimidin-4-amine is Cc1cc(Nc2ncnc3cnc(N4CCN[C@H](C(F)(F)F)C4)nc23)ccc1Oc1ccc2c(c1)ncn2C.

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

The InChIKey is ZTGFPPHDKVKTQC-QFIPXVFZSA-N. The full InChI is InChI=1S/C26H24F3N9O/c1-15-9-16(3-6-21(15)39-17-4-5-20-18(10-17)34-14-37(20)2)35-24-23-19(32-13-33-24)11-31-25(36-23)38-8-7-30-22(12-38)26(27,28)29/h3-6,9-11,13-14,22,30H,7-8,12H2,1-2H3,(H,32,33,35)/t22-/m0/s1.

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

N-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]-6-[(3S)-3-(trifluoromethyl)piperazin-1-yl]pyrimido[5,4-d]pyrimidin-4-amine has a molecular weight of 535.53 g/mol, XLogP of 4.49, 5 rotatable bonds, 2 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-[(3S)-3-(trifluoromethyl)piperazin-1-yl]pyrimido[5,4-d]pyrimidin-4-amine is sourced from PubChem (CID 167318643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).