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

C25H21ClF3N9O — CID 167318615

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

N-[3-chloro-4-(1-methylbenzimidazol-5-yl)oxyphenyl]-6-[(3R)-3-(trifluoromethyl)piperazin-1-yl]pyrimido[5,4-d]pyrimidin-4-amine (PubChem CID 167318615) has the molecular formula C25H21ClF3N9O and a molecular weight of 555.95 g/mol. Its IUPAC name is N-[3-chloro-4-(1-methylbenzimidazol-5-yl)oxyphenyl]-6-[(3R)-3-(trifluoromethyl)piperazin-1-yl]pyrimido[5,4-d]pyrimidin-4-amine.

Molecular Properties

• Compound Name: N-[3-chloro-4-(1-methylbenzimidazol-5-yl)oxyphenyl]-6-[(3R)-3-(trifluoromethyl)piperazin-1-yl]pyrimido[5,4-d]pyrimidin-4-amine
• PubChem CID: 167318615
• Molecular Formula: C25H21ClF3N9O
• Molecular Weight: 555.95 g/mol
• Exact Mass: 555.15
• IUPAC Name: N-[3-chloro-4-(1-methylbenzimidazol-5-yl)oxyphenyl]-6-[(3R)-3-(trifluoromethyl)piperazin-1-yl]pyrimido[5,4-d]pyrimidin-4-amine
• SMILES: Cn1cnc2cc(Oc3ccc(Nc4ncnc5cnc(N6CCN[C@@H](C(F)(F)F)C6)nc45)cc3Cl)ccc21
• InChI: InChI=1S/C25H21ClF3N9O/c1-37-13-34-17-9-15(3-4-19(17)37)39-20-5-2-14(8-16(20)26)35-23-22-18(32-12-33-23)10-31-24(36-22)38-7-6-30-21(11-38)25(27,28)29/h2-5,8-10,12-13,21,30H,6-7,11H2,1H3,(H,32,33,35)/t21-/m1/s1
• InChIKey: MHRYKLUMYPQSCV-OAQYLSRUSA-N
• XLogP: 4.84
• 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	555.95
LogP ≤ 5	4.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of N-[3-chloro-4-(1-methylbenzimidazol-5-yl)oxyphenyl]-6-[(3R)-3-(trifluoromethyl)piperazin-1-yl]pyrimido[5,4-d]pyrimidin-4-amine (CID 167318615) is N-[3-chloro-4-(1-methylbenzimidazol-5-yl)oxyphenyl]-6-[(3R)-3-(trifluoromethyl)piperazin-1-yl]pyrimido[5,4-d]pyrimidin-4-amine.

What is the SMILES notation for N-[3-chloro-4-(1-methylbenzimidazol-5-yl)oxyphenyl]-6-[(3R)-3-(trifluoromethyl)piperazin-1-yl]pyrimido[5,4-d]pyrimidin-4-amine?

The canonical SMILES for N-[3-chloro-4-(1-methylbenzimidazol-5-yl)oxyphenyl]-6-[(3R)-3-(trifluoromethyl)piperazin-1-yl]pyrimido[5,4-d]pyrimidin-4-amine is Cn1cnc2cc(Oc3ccc(Nc4ncnc5cnc(N6CCN[C@@H](C(F)(F)F)C6)nc45)cc3Cl)ccc21.

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

The InChIKey is MHRYKLUMYPQSCV-OAQYLSRUSA-N. The full InChI is InChI=1S/C25H21ClF3N9O/c1-37-13-34-17-9-15(3-4-19(17)37)39-20-5-2-14(8-16(20)26)35-23-22-18(32-12-33-23)10-31-24(36-22)38-7-6-30-21(11-38)25(27,28)29/h2-5,8-10,12-13,21,30H,6-7,11H2,1H3,(H,32,33,35)/t21-/m1/s1.

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

N-[3-chloro-4-(1-methylbenzimidazol-5-yl)oxyphenyl]-6-[(3R)-3-(trifluoromethyl)piperazin-1-yl]pyrimido[5,4-d]pyrimidin-4-amine has a molecular weight of 555.95 g/mol, XLogP of 4.84, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-chloro-4-(1-methylbenzimidazol-5-yl)oxyphenyl]-6-[(3R)-3-(trifluoromethyl)piperazin-1-yl]pyrimido[5,4-d]pyrimidin-4-amine is sourced from PubChem (CID 167318615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).