4-[[5-(5-aminopent-1-ynyl)-4-(propylamino)pyrimidin-2-yl]amino]benzonitrile;tert-butyl N-[5-[2-(4-cyanoanilino)-4-(propylamino)pyrimidin-5-yl]pent-4-ynyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;hydrate;dihydrochloride

C48H64Cl2N12O5 — CID 159687507

About 4-[[5-(5-aminopent-1-ynyl)-4-(propylamino)pyrimidin-2-yl]amino]benzonitrile;tert-butyl N-[5-[2-(4-cyanoanilino)-4-(propylamino)pyrimidin-5-yl]pent-4-ynyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;hydrate;dihydrochloride

4-[[5-(5-aminopent-1-ynyl)-4-(propylamino)pyrimidin-2-yl]amino]benzonitrile;tert-butyl N-[5-[2-(4-cyanoanilino)-4-(propylamino)pyrimidin-5-yl]pent-4-ynyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;hydrate;dihydrochloride (PubChem CID 159687507) has the molecular formula C48H64Cl2N12O5 and a molecular weight of 960.02 g/mol. Its IUPAC name is 4-[[5-(5-aminopent-1-ynyl)-4-(propylamino)pyrimidin-2-yl]amino]benzonitrile;tert-butyl N-[5-[2-(4-cyanoanilino)-4-(propylamino)pyrimidin-5-yl]pent-4-ynyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;hydrate;dihydrochloride.

Molecular Properties

• Compound Name: 4-[[5-(5-aminopent-1-ynyl)-4-(propylamino)pyrimidin-2-yl]amino]benzonitrile;tert-butyl N-[5-[2-(4-cyanoanilino)-4-(propylamino)pyrimidin-5-yl]pent-4-ynyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;hydrate;dihydrochloride
• PubChem CID: 159687507
• Molecular Formula: C48H64Cl2N12O5
• Molecular Weight: 960.02 g/mol
• Exact Mass: 958.45
• IUPAC Name: 4-[[5-(5-aminopent-1-ynyl)-4-(propylamino)pyrimidin-2-yl]amino]benzonitrile;tert-butyl N-[5-[2-(4-cyanoanilino)-4-(propylamino)pyrimidin-5-yl]pent-4-ynyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;hydrate;dihydrochloride
• SMILES: CCCNc1nc(Nc2ccc(C#N)cc2)ncc1C#CCCCN.CCCNc1nc(Nc2ccc(C#N)cc2)ncc1C#CCCCN(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C.Cl.Cl.O
• InChI: InChI=1S/C29H38N6O4.C19H22N6.2ClH.H2O/c1-8-17-31-24-22(20-32-25(34-24)33-23-15-13-21(19-30)14-16-23)12-10-9-11-18-35(26(36)38-28(2,3)4)27(37)39-29(5,6)7;1-2-12-22-18-16(6-4-3-5-11-20)14-23-19(25-18)24-17-9-7-15(13-21)8-10-17;;;/h13-16,20H,8-9,11,17-18H2,1-7H3,(H2,31,32,33,34);7-10,14H,2-3,5,11-12,20H2,1H3,(H2,22,23,24,25);2*1H;1H2
• InChIKey: ROGQFYMRBAUBHE-UHFFFAOYSA-N
• XLogP: 9.24
• TPSA: 260.62 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 15
• Rotatable Bonds: 15
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	960.02
LogP ≤ 5	9.24
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[5-(5-aminopent-1-ynyl)-4-(propylamino)pyrimidin-2-yl]amino]benzonitrile;tert-butyl N-[5-[2-(4-cyanoanilino)-4-(propylamino)pyrimidin-5-yl]pent-4-ynyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;hydrate;dihydrochloride?

The IUPAC name of 4-[[5-(5-aminopent-1-ynyl)-4-(propylamino)pyrimidin-2-yl]amino]benzonitrile;tert-butyl N-[5-[2-(4-cyanoanilino)-4-(propylamino)pyrimidin-5-yl]pent-4-ynyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;hydrate;dihydrochloride (CID 159687507) is 4-[[5-(5-aminopent-1-ynyl)-4-(propylamino)pyrimidin-2-yl]amino]benzonitrile;tert-butyl N-[5-[2-(4-cyanoanilino)-4-(propylamino)pyrimidin-5-yl]pent-4-ynyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;hydrate;dihydrochloride.

What is the SMILES notation for 4-[[5-(5-aminopent-1-ynyl)-4-(propylamino)pyrimidin-2-yl]amino]benzonitrile;tert-butyl N-[5-[2-(4-cyanoanilino)-4-(propylamino)pyrimidin-5-yl]pent-4-ynyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;hydrate;dihydrochloride?

The canonical SMILES for 4-[[5-(5-aminopent-1-ynyl)-4-(propylamino)pyrimidin-2-yl]amino]benzonitrile;tert-butyl N-[5-[2-(4-cyanoanilino)-4-(propylamino)pyrimidin-5-yl]pent-4-ynyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;hydrate;dihydrochloride is CCCNc1nc(Nc2ccc(C#N)cc2)ncc1C#CCCCN.CCCNc1nc(Nc2ccc(C#N)cc2)ncc1C#CCCCN(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C.Cl.Cl.O.

What is the InChIKey of 4-[[5-(5-aminopent-1-ynyl)-4-(propylamino)pyrimidin-2-yl]amino]benzonitrile;tert-butyl N-[5-[2-(4-cyanoanilino)-4-(propylamino)pyrimidin-5-yl]pent-4-ynyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;hydrate;dihydrochloride?

The InChIKey is ROGQFYMRBAUBHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38N6O4.C19H22N6.2ClH.H2O/c1-8-17-31-24-22(20-32-25(34-24)33-23-15-13-21(19-30)14-16-23)12-10-9-11-18-35(26(36)38-28(2,3)4)27(37)39-29(5,6)7;1-2-12-22-18-16(6-4-3-5-11-20)14-23-19(25-18)24-17-9-7-15(13-21)8-10-17;;;/h13-16,20H,8-9,11,17-18H2,1-7H3,(H2,31,32,33,34);7-10,14H,2-3,5,11-12,20H2,1H3,(H2,22,23,24,25);2*1H;1H2.

What are the key properties of 4-[[5-(5-aminopent-1-ynyl)-4-(propylamino)pyrimidin-2-yl]amino]benzonitrile;tert-butyl N-[5-[2-(4-cyanoanilino)-4-(propylamino)pyrimidin-5-yl]pent-4-ynyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;hydrate;dihydrochloride?

4-[[5-(5-aminopent-1-ynyl)-4-(propylamino)pyrimidin-2-yl]amino]benzonitrile;tert-butyl N-[5-[2-(4-cyanoanilino)-4-(propylamino)pyrimidin-5-yl]pent-4-ynyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;hydrate;dihydrochloride has a molecular weight of 960.02 g/mol, XLogP of 9.24, 15 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[5-(5-aminopent-1-ynyl)-4-(propylamino)pyrimidin-2-yl]amino]benzonitrile;tert-butyl N-[5-[2-(4-cyanoanilino)-4-(propylamino)pyrimidin-5-yl]pent-4-ynyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;hydrate;dihydrochloride is sourced from PubChem (CID 159687507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).