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

C26H26N8O3S — CID 167318875

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

N-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]-6-[(3S)-3-methylsulfonylpyrrolidin-1-yl]pyrimido[5,4-d]pyrimidin-4-amine (PubChem CID 167318875) has the molecular formula C26H26N8O3S and a molecular weight of 530.61 g/mol. Its IUPAC name is N-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]-6-[(3S)-3-methylsulfonylpyrrolidin-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-methylsulfonylpyrrolidin-1-yl]pyrimido[5,4-d]pyrimidin-4-amine
• PubChem CID: 167318875
• Molecular Formula: C26H26N8O3S
• Molecular Weight: 530.61 g/mol
• Exact Mass: 530.18
• IUPAC Name: N-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]-6-[(3S)-3-methylsulfonylpyrrolidin-1-yl]pyrimido[5,4-d]pyrimidin-4-amine
• SMILES: Cc1cc(Nc2ncnc3cnc(N4CC[C@H](S(C)(=O)=O)C4)nc23)ccc1Oc1ccc2c(c1)ncn2C
• InChI: InChI=1S/C26H26N8O3S/c1-16-10-17(4-7-23(16)37-18-5-6-22-20(11-18)30-15-33(22)2)31-25-24-21(28-14-29-25)12-27-26(32-24)34-9-8-19(13-34)38(3,35)36/h4-7,10-12,14-15,19H,8-9,13H2,1-3H3,(H,28,29,31)/t19-/m0/s1
• InChIKey: ZIZLJRMCANFZIG-IBGZPJMESA-N
• XLogP: 3.77
• TPSA: 128.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.61
LogP ≤ 5	3.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of N-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]-6-[(3S)-3-methylsulfonylpyrrolidin-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-methylsulfonylpyrrolidin-1-yl]pyrimido[5,4-d]pyrimidin-4-amine (CID 167318875) is N-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]-6-[(3S)-3-methylsulfonylpyrrolidin-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-methylsulfonylpyrrolidin-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-methylsulfonylpyrrolidin-1-yl]pyrimido[5,4-d]pyrimidin-4-amine is Cc1cc(Nc2ncnc3cnc(N4CC[C@H](S(C)(=O)=O)C4)nc23)ccc1Oc1ccc2c(c1)ncn2C.

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

The InChIKey is ZIZLJRMCANFZIG-IBGZPJMESA-N. The full InChI is InChI=1S/C26H26N8O3S/c1-16-10-17(4-7-23(16)37-18-5-6-22-20(11-18)30-15-33(22)2)31-25-24-21(28-14-29-25)12-27-26(32-24)34-9-8-19(13-34)38(3,35)36/h4-7,10-12,14-15,19H,8-9,13H2,1-3H3,(H,28,29,31)/t19-/m0/s1.

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

N-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]-6-[(3S)-3-methylsulfonylpyrrolidin-1-yl]pyrimido[5,4-d]pyrimidin-4-amine has a molecular weight of 530.61 g/mol, XLogP of 3.77, 6 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]-6-[(3S)-3-methylsulfonylpyrrolidin-1-yl]pyrimido[5,4-d]pyrimidin-4-amine is sourced from PubChem (CID 167318875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).