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

C27H28FN9O — CID 167318586

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

6-N-[(3S,4R)-4-fluoro-1-methylpyrrolidin-3-yl]-6-N-methyl-4-N-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]pyrimido[5,4-d]pyrimidine-4,6-diamine (PubChem CID 167318586) has the molecular formula C27H28FN9O and a molecular weight of 513.58 g/mol. Its IUPAC name is 6-N-[(3S,4R)-4-fluoro-1-methylpyrrolidin-3-yl]-6-N-methyl-4-N-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]pyrimido[5,4-d]pyrimidine-4,6-diamine.

Molecular Properties

• Compound Name: 6-N-[(3S,4R)-4-fluoro-1-methylpyrrolidin-3-yl]-6-N-methyl-4-N-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]pyrimido[5,4-d]pyrimidine-4,6-diamine
• PubChem CID: 167318586
• Molecular Formula: C27H28FN9O
• Molecular Weight: 513.58 g/mol
• Exact Mass: 513.24
• IUPAC Name: 6-N-[(3S,4R)-4-fluoro-1-methylpyrrolidin-3-yl]-6-N-methyl-4-N-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]pyrimido[5,4-d]pyrimidine-4,6-diamine
• SMILES: Cc1cc(Nc2ncnc3cnc(N(C)[C@H]4CN(C)C[C@H]4F)nc23)ccc1Oc1ccc2c(c1)ncn2C
• InChI: InChI=1S/C27H28FN9O/c1-16-9-17(5-8-24(16)38-18-6-7-22-20(10-18)32-15-36(22)3)33-26-25-21(30-14-31-26)11-29-27(34-25)37(4)23-13-35(2)12-19(23)28/h5-11,14-15,19,23H,12-13H2,1-4H3,(H,30,31,33)/t19-,23+/m1/s1
• InChIKey: WFSIHDQSRBELFB-XXBNENTESA-N
• XLogP: 4.24
• TPSA: 97.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.58
LogP ≤ 5	4.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of 6-N-[(3S,4R)-4-fluoro-1-methylpyrrolidin-3-yl]-6-N-methyl-4-N-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]pyrimido[5,4-d]pyrimidine-4,6-diamine (CID 167318586) is 6-N-[(3S,4R)-4-fluoro-1-methylpyrrolidin-3-yl]-6-N-methyl-4-N-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]pyrimido[5,4-d]pyrimidine-4,6-diamine.

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

The canonical SMILES for 6-N-[(3S,4R)-4-fluoro-1-methylpyrrolidin-3-yl]-6-N-methyl-4-N-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]pyrimido[5,4-d]pyrimidine-4,6-diamine is Cc1cc(Nc2ncnc3cnc(N(C)[C@H]4CN(C)C[C@H]4F)nc23)ccc1Oc1ccc2c(c1)ncn2C.

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

The InChIKey is WFSIHDQSRBELFB-XXBNENTESA-N. The full InChI is InChI=1S/C27H28FN9O/c1-16-9-17(5-8-24(16)38-18-6-7-22-20(10-18)32-15-36(22)3)33-26-25-21(30-14-31-26)11-29-27(34-25)37(4)23-13-35(2)12-19(23)28/h5-11,14-15,19,23H,12-13H2,1-4H3,(H,30,31,33)/t19-,23+/m1/s1.

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

6-N-[(3S,4R)-4-fluoro-1-methylpyrrolidin-3-yl]-6-N-methyl-4-N-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]pyrimido[5,4-d]pyrimidine-4,6-diamine has a molecular weight of 513.58 g/mol, XLogP of 4.24, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 6-N-[(3S,4R)-4-fluoro-1-methylpyrrolidin-3-yl]-6-N-methyl-4-N-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]pyrimido[5,4-d]pyrimidine-4,6-diamine is sourced from PubChem (CID 167318586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).