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

C26H24ClF2N9O — CID 167318703

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

N-[3-chloro-4-(1-methylbenzimidazol-5-yl)oxyphenyl]-6-[4-(2,2-difluoroethyl)piperazin-1-yl]pyrimido[5,4-d]pyrimidin-4-amine (PubChem CID 167318703) has the molecular formula C26H24ClF2N9O and a molecular weight of 551.99 g/mol. Its IUPAC name is N-[3-chloro-4-(1-methylbenzimidazol-5-yl)oxyphenyl]-6-[4-(2,2-difluoroethyl)piperazin-1-yl]pyrimido[5,4-d]pyrimidin-4-amine.

Molecular Properties

• Compound Name: N-[3-chloro-4-(1-methylbenzimidazol-5-yl)oxyphenyl]-6-[4-(2,2-difluoroethyl)piperazin-1-yl]pyrimido[5,4-d]pyrimidin-4-amine
• PubChem CID: 167318703
• Molecular Formula: C26H24ClF2N9O
• Molecular Weight: 551.99 g/mol
• Exact Mass: 551.18
• IUPAC Name: N-[3-chloro-4-(1-methylbenzimidazol-5-yl)oxyphenyl]-6-[4-(2,2-difluoroethyl)piperazin-1-yl]pyrimido[5,4-d]pyrimidin-4-amine
• SMILES: Cn1cnc2cc(Oc3ccc(Nc4ncnc5cnc(N6CCN(CC(F)F)CC6)nc45)cc3Cl)ccc21
• InChI: InChI=1S/C26H24ClF2N9O/c1-36-15-33-19-11-17(3-4-21(19)36)39-22-5-2-16(10-18(22)27)34-25-24-20(31-14-32-25)12-30-26(35-24)38-8-6-37(7-9-38)13-23(28)29/h2-5,10-12,14-15,23H,6-9,13H2,1H3,(H,31,32,34)
• InChIKey: LXZGRZFNVYOPPZ-UHFFFAOYSA-N
• XLogP: 4.88
• TPSA: 97.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.99
LogP ≤ 5	4.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of N-[3-chloro-4-(1-methylbenzimidazol-5-yl)oxyphenyl]-6-[4-(2,2-difluoroethyl)piperazin-1-yl]pyrimido[5,4-d]pyrimidin-4-amine (CID 167318703) is N-[3-chloro-4-(1-methylbenzimidazol-5-yl)oxyphenyl]-6-[4-(2,2-difluoroethyl)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-[4-(2,2-difluoroethyl)piperazin-1-yl]pyrimido[5,4-d]pyrimidin-4-amine?

The canonical SMILES for N-[3-chloro-4-(1-methylbenzimidazol-5-yl)oxyphenyl]-6-[4-(2,2-difluoroethyl)piperazin-1-yl]pyrimido[5,4-d]pyrimidin-4-amine is Cn1cnc2cc(Oc3ccc(Nc4ncnc5cnc(N6CCN(CC(F)F)CC6)nc45)cc3Cl)ccc21.

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

The InChIKey is LXZGRZFNVYOPPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24ClF2N9O/c1-36-15-33-19-11-17(3-4-21(19)36)39-22-5-2-16(10-18(22)27)34-25-24-20(31-14-32-25)12-30-26(35-24)38-8-6-37(7-9-38)13-23(28)29/h2-5,10-12,14-15,23H,6-9,13H2,1H3,(H,31,32,34).

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

N-[3-chloro-4-(1-methylbenzimidazol-5-yl)oxyphenyl]-6-[4-(2,2-difluoroethyl)piperazin-1-yl]pyrimido[5,4-d]pyrimidin-4-amine has a molecular weight of 551.99 g/mol, XLogP of 4.88, 7 rotatable bonds, 1 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-[4-(2,2-difluoroethyl)piperazin-1-yl]pyrimido[5,4-d]pyrimidin-4-amine is sourced from PubChem (CID 167318703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).