bis(1-[4-[[1-[6-(4-acetyl-1,4-diazepan-1-yl)pyrimidin-4-yl]-5-amino-1,2,4-triazol-3-yl]amino]phenyl]-4-morpholin-4-ylcyclohexane-1-carbonitrile);1-[4-[6-[5-amino-3-[4-(4-morpholin-4-ylcyclohexyl)anilino]-1,2,4-triazol-1-yl]pyrimidin-4-yl]-1,4-diazepan-1-yl]ethanone

C89H118N32O6 — CID 157497638

About bis(1-[4-[[1-[6-(4-acetyl-1,4-diazepan-1-yl)pyrimidin-4-yl]-5-amino-1,2,4-triazol-3-yl]amino]phenyl]-4-morpholin-4-ylcyclohexane-1-carbonitrile);1-[4-[6-[5-amino-3-[4-(4-morpholin-4-ylcyclohexyl)anilino]-1,2,4-triazol-1-yl]pyrimidin-4-yl]-1,4-diazepan-1-yl]ethanone

bis(1-[4-[[1-[6-(4-acetyl-1,4-diazepan-1-yl)pyrimidin-4-yl]-5-amino-1,2,4-triazol-3-yl]amino]phenyl]-4-morpholin-4-ylcyclohexane-1-carbonitrile);1-[4-[6-[5-amino-3-[4-(4-morpholin-4-ylcyclohexyl)anilino]-1,2,4-triazol-1-yl]pyrimidin-4-yl]-1,4-diazepan-1-yl]ethanone (PubChem CID 157497638) has the molecular formula C89H118N32O6 and a molecular weight of 1732.14 g/mol. Its IUPAC name is bis(1-[4-[[1-[6-(4-acetyl-1,4-diazepan-1-yl)pyrimidin-4-yl]-5-amino-1,2,4-triazol-3-yl]amino]phenyl]-4-morpholin-4-ylcyclohexane-1-carbonitrile);1-[4-[6-[5-amino-3-[4-(4-morpholin-4-ylcyclohexyl)anilino]-1,2,4-triazol-1-yl]pyrimidin-4-yl]-1,4-diazepan-1-yl]ethanone.

Molecular Properties

• Compound Name: bis(1-[4-[[1-[6-(4-acetyl-1,4-diazepan-1-yl)pyrimidin-4-yl]-5-amino-1,2,4-triazol-3-yl]amino]phenyl]-4-morpholin-4-ylcyclohexane-1-carbonitrile);1-[4-[6-[5-amino-3-[4-(4-morpholin-4-ylcyclohexyl)anilino]-1,2,4-triazol-1-yl]pyrimidin-4-yl]-1,4-diazepan-1-yl]ethanone
• PubChem CID: 157497638
• Molecular Formula: C89H118N32O6
• Molecular Weight: 1732.14 g/mol
• Exact Mass: 1730.99
• IUPAC Name: bis(1-[4-[[1-[6-(4-acetyl-1,4-diazepan-1-yl)pyrimidin-4-yl]-5-amino-1,2,4-triazol-3-yl]amino]phenyl]-4-morpholin-4-ylcyclohexane-1-carbonitrile);1-[4-[6-[5-amino-3-[4-(4-morpholin-4-ylcyclohexyl)anilino]-1,2,4-triazol-1-yl]pyrimidin-4-yl]-1,4-diazepan-1-yl]ethanone
• SMILES: CC(=O)N1CCCN(c2cc(-n3nc(Nc4ccc(C5(C#N)CCC(N6CCOCC6)CC5)cc4)nc3N)ncn2)CC1.CC(=O)N1CCCN(c2cc(-n3nc(Nc4ccc(C5(C#N)CCC(N6CCOCC6)CC5)cc4)nc3N)ncn2)CC1.CC(=O)N1CCCN(c2cc(-n3nc(Nc4ccc(C5CCC(N6CCOCC6)CC5)cc4)nc3N)ncn2)CC1
• InChI: InChI=1S/2C30H39N11O2.C29H40N10O2/c2*1-22(42)38-11-2-12-40(14-13-38)26-19-27(34-21-33-26)41-28(32)36-29(37-41)35-24-5-3-23(4-6-24)30(20-31)9-7-25(8-10-30)39-15-17-43-18-16-39;1-21(40)36-11-2-12-38(14-13-36)26-19-27(32-20-31-26)39-28(30)34-29(35-39)33-24-7-3-22(4-8-24)23-5-9-25(10-6-23)37-15-17-41-18-16-37/h2*3-6,19,21,25H,2,7-18H2,1H3,(H3,32,35,36,37);3-4,7-8,19-20,23,25H,2,5-6,9-18H2,1H3,(H3,30,33,34,35)
• InChIKey: BYAFSDQXNDSEGU-UHFFFAOYSA-N
• XLogP: 7.76
• TPSA: 439.26 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 35
• Rotatable Bonds: 18
• Heavy Atoms: 127
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1732.14
LogP ≤ 5	7.76
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	35

Frequently Asked Questions

What is the IUPAC name of bis(1-[4-[[1-[6-(4-acetyl-1,4-diazepan-1-yl)pyrimidin-4-yl]-5-amino-1,2,4-triazol-3-yl]amino]phenyl]-4-morpholin-4-ylcyclohexane-1-carbonitrile);1-[4-[6-[5-amino-3-[4-(4-morpholin-4-ylcyclohexyl)anilino]-1,2,4-triazol-1-yl]pyrimidin-4-yl]-1,4-diazepan-1-yl]ethanone?

The IUPAC name of bis(1-[4-[[1-[6-(4-acetyl-1,4-diazepan-1-yl)pyrimidin-4-yl]-5-amino-1,2,4-triazol-3-yl]amino]phenyl]-4-morpholin-4-ylcyclohexane-1-carbonitrile);1-[4-[6-[5-amino-3-[4-(4-morpholin-4-ylcyclohexyl)anilino]-1,2,4-triazol-1-yl]pyrimidin-4-yl]-1,4-diazepan-1-yl]ethanone (CID 157497638) is bis(1-[4-[[1-[6-(4-acetyl-1,4-diazepan-1-yl)pyrimidin-4-yl]-5-amino-1,2,4-triazol-3-yl]amino]phenyl]-4-morpholin-4-ylcyclohexane-1-carbonitrile);1-[4-[6-[5-amino-3-[4-(4-morpholin-4-ylcyclohexyl)anilino]-1,2,4-triazol-1-yl]pyrimidin-4-yl]-1,4-diazepan-1-yl]ethanone.

What is the SMILES notation for bis(1-[4-[[1-[6-(4-acetyl-1,4-diazepan-1-yl)pyrimidin-4-yl]-5-amino-1,2,4-triazol-3-yl]amino]phenyl]-4-morpholin-4-ylcyclohexane-1-carbonitrile);1-[4-[6-[5-amino-3-[4-(4-morpholin-4-ylcyclohexyl)anilino]-1,2,4-triazol-1-yl]pyrimidin-4-yl]-1,4-diazepan-1-yl]ethanone?

The canonical SMILES for bis(1-[4-[[1-[6-(4-acetyl-1,4-diazepan-1-yl)pyrimidin-4-yl]-5-amino-1,2,4-triazol-3-yl]amino]phenyl]-4-morpholin-4-ylcyclohexane-1-carbonitrile);1-[4-[6-[5-amino-3-[4-(4-morpholin-4-ylcyclohexyl)anilino]-1,2,4-triazol-1-yl]pyrimidin-4-yl]-1,4-diazepan-1-yl]ethanone is CC(=O)N1CCCN(c2cc(-n3nc(Nc4ccc(C5(C#N)CCC(N6CCOCC6)CC5)cc4)nc3N)ncn2)CC1.CC(=O)N1CCCN(c2cc(-n3nc(Nc4ccc(C5(C#N)CCC(N6CCOCC6)CC5)cc4)nc3N)ncn2)CC1.CC(=O)N1CCCN(c2cc(-n3nc(Nc4ccc(C5CCC(N6CCOCC6)CC5)cc4)nc3N)ncn2)CC1.

What is the InChIKey of bis(1-[4-[[1-[6-(4-acetyl-1,4-diazepan-1-yl)pyrimidin-4-yl]-5-amino-1,2,4-triazol-3-yl]amino]phenyl]-4-morpholin-4-ylcyclohexane-1-carbonitrile);1-[4-[6-[5-amino-3-[4-(4-morpholin-4-ylcyclohexyl)anilino]-1,2,4-triazol-1-yl]pyrimidin-4-yl]-1,4-diazepan-1-yl]ethanone?

The InChIKey is BYAFSDQXNDSEGU-UHFFFAOYSA-N. The full InChI is InChI=1S/2C30H39N11O2.C29H40N10O2/c2*1-22(42)38-11-2-12-40(14-13-38)26-19-27(34-21-33-26)41-28(32)36-29(37-41)35-24-5-3-23(4-6-24)30(20-31)9-7-25(8-10-30)39-15-17-43-18-16-39;1-21(40)36-11-2-12-38(14-13-36)26-19-27(32-20-31-26)39-28(30)34-29(35-39)33-24-7-3-22(4-8-24)23-5-9-25(10-6-23)37-15-17-41-18-16-37/h2*3-6,19,21,25H,2,7-18H2,1H3,(H3,32,35,36,37);3-4,7-8,19-20,23,25H,2,5-6,9-18H2,1H3,(H3,30,33,34,35).

What are the key properties of bis(1-[4-[[1-[6-(4-acetyl-1,4-diazepan-1-yl)pyrimidin-4-yl]-5-amino-1,2,4-triazol-3-yl]amino]phenyl]-4-morpholin-4-ylcyclohexane-1-carbonitrile);1-[4-[6-[5-amino-3-[4-(4-morpholin-4-ylcyclohexyl)anilino]-1,2,4-triazol-1-yl]pyrimidin-4-yl]-1,4-diazepan-1-yl]ethanone?

bis(1-[4-[[1-[6-(4-acetyl-1,4-diazepan-1-yl)pyrimidin-4-yl]-5-amino-1,2,4-triazol-3-yl]amino]phenyl]-4-morpholin-4-ylcyclohexane-1-carbonitrile);1-[4-[6-[5-amino-3-[4-(4-morpholin-4-ylcyclohexyl)anilino]-1,2,4-triazol-1-yl]pyrimidin-4-yl]-1,4-diazepan-1-yl]ethanone has a molecular weight of 1732.14 g/mol, XLogP of 7.76, 18 rotatable bonds, 6 hydrogen bond donors, and 35 hydrogen bond acceptors.

Where does this data come from?

All data for bis(1-[4-[[1-[6-(4-acetyl-1,4-diazepan-1-yl)pyrimidin-4-yl]-5-amino-1,2,4-triazol-3-yl]amino]phenyl]-4-morpholin-4-ylcyclohexane-1-carbonitrile);1-[4-[6-[5-amino-3-[4-(4-morpholin-4-ylcyclohexyl)anilino]-1,2,4-triazol-1-yl]pyrimidin-4-yl]-1,4-diazepan-1-yl]ethanone is sourced from PubChem (CID 157497638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).