4-N-[3-chloro-4-(1-methylbenzimidazol-5-yl)oxyphenyl]-6-N-methyl-6-N-[(3S)-oxolan-3-yl]pyrimido[5,4-d]pyrimidine-4,6-diamine

C25H23ClN8O2 — CID 167318660

About 4-N-[3-chloro-4-(1-methylbenzimidazol-5-yl)oxyphenyl]-6-N-methyl-6-N-[(3S)-oxolan-3-yl]pyrimido[5,4-d]pyrimidine-4,6-diamine

4-N-[3-chloro-4-(1-methylbenzimidazol-5-yl)oxyphenyl]-6-N-methyl-6-N-[(3S)-oxolan-3-yl]pyrimido[5,4-d]pyrimidine-4,6-diamine (PubChem CID 167318660) has the molecular formula C25H23ClN8O2 and a molecular weight of 502.97 g/mol. Its IUPAC name is 4-N-[3-chloro-4-(1-methylbenzimidazol-5-yl)oxyphenyl]-6-N-methyl-6-N-[(3S)-oxolan-3-yl]pyrimido[5,4-d]pyrimidine-4,6-diamine.

Molecular Properties

• Compound Name: 4-N-[3-chloro-4-(1-methylbenzimidazol-5-yl)oxyphenyl]-6-N-methyl-6-N-[(3S)-oxolan-3-yl]pyrimido[5,4-d]pyrimidine-4,6-diamine
• PubChem CID: 167318660
• Molecular Formula: C25H23ClN8O2
• Molecular Weight: 502.97 g/mol
• Exact Mass: 502.16
• IUPAC Name: 4-N-[3-chloro-4-(1-methylbenzimidazol-5-yl)oxyphenyl]-6-N-methyl-6-N-[(3S)-oxolan-3-yl]pyrimido[5,4-d]pyrimidine-4,6-diamine
• SMILES: CN(c1ncc2ncnc(Nc3ccc(Oc4ccc5c(c4)ncn5C)c(Cl)c3)c2n1)[C@H]1CCOC1
• InChI: InChI=1S/C25H23ClN8O2/c1-33-14-30-19-10-17(4-5-21(19)33)36-22-6-3-15(9-18(22)26)31-24-23-20(28-13-29-24)11-27-25(32-23)34(2)16-7-8-35-12-16/h3-6,9-11,13-14,16H,7-8,12H2,1-2H3,(H,28,29,31)/t16-/m0/s1
• InChIKey: NDTXHCQZBWQAQG-INIZCTEOSA-N
• XLogP: 4.72
• TPSA: 103.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.97
LogP ≤ 5	4.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 4-N-[3-chloro-4-(1-methylbenzimidazol-5-yl)oxyphenyl]-6-N-methyl-6-N-[(3S)-oxolan-3-yl]pyrimido[5,4-d]pyrimidine-4,6-diamine?

The IUPAC name of 4-N-[3-chloro-4-(1-methylbenzimidazol-5-yl)oxyphenyl]-6-N-methyl-6-N-[(3S)-oxolan-3-yl]pyrimido[5,4-d]pyrimidine-4,6-diamine (CID 167318660) is 4-N-[3-chloro-4-(1-methylbenzimidazol-5-yl)oxyphenyl]-6-N-methyl-6-N-[(3S)-oxolan-3-yl]pyrimido[5,4-d]pyrimidine-4,6-diamine.

What is the SMILES notation for 4-N-[3-chloro-4-(1-methylbenzimidazol-5-yl)oxyphenyl]-6-N-methyl-6-N-[(3S)-oxolan-3-yl]pyrimido[5,4-d]pyrimidine-4,6-diamine?

The canonical SMILES for 4-N-[3-chloro-4-(1-methylbenzimidazol-5-yl)oxyphenyl]-6-N-methyl-6-N-[(3S)-oxolan-3-yl]pyrimido[5,4-d]pyrimidine-4,6-diamine is CN(c1ncc2ncnc(Nc3ccc(Oc4ccc5c(c4)ncn5C)c(Cl)c3)c2n1)[C@H]1CCOC1.

What is the InChIKey of 4-N-[3-chloro-4-(1-methylbenzimidazol-5-yl)oxyphenyl]-6-N-methyl-6-N-[(3S)-oxolan-3-yl]pyrimido[5,4-d]pyrimidine-4,6-diamine?

The InChIKey is NDTXHCQZBWQAQG-INIZCTEOSA-N. The full InChI is InChI=1S/C25H23ClN8O2/c1-33-14-30-19-10-17(4-5-21(19)33)36-22-6-3-15(9-18(22)26)31-24-23-20(28-13-29-24)11-27-25(32-23)34(2)16-7-8-35-12-16/h3-6,9-11,13-14,16H,7-8,12H2,1-2H3,(H,28,29,31)/t16-/m0/s1.

What are the key properties of 4-N-[3-chloro-4-(1-methylbenzimidazol-5-yl)oxyphenyl]-6-N-methyl-6-N-[(3S)-oxolan-3-yl]pyrimido[5,4-d]pyrimidine-4,6-diamine?

4-N-[3-chloro-4-(1-methylbenzimidazol-5-yl)oxyphenyl]-6-N-methyl-6-N-[(3S)-oxolan-3-yl]pyrimido[5,4-d]pyrimidine-4,6-diamine has a molecular weight of 502.97 g/mol, XLogP of 4.72, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-N-[3-chloro-4-(1-methylbenzimidazol-5-yl)oxyphenyl]-6-N-methyl-6-N-[(3S)-oxolan-3-yl]pyrimido[5,4-d]pyrimidine-4,6-diamine is sourced from PubChem (CID 167318660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).