2-tert-butyl-4-(furan-2-ylmethylamino)-N-[(5R)-5-(4-hydroxy-4-methylpiperidine-1-carbonyl)piperidin-3-yl]-N-(2-methylpropyl)pyrimidine-5-carboxamide;dihydrochloride

C30H48Cl2N6O4 — CID 158108789

About 2-tert-butyl-4-(furan-2-ylmethylamino)-N-[(5R)-5-(4-hydroxy-4-methylpiperidine-1-carbonyl)piperidin-3-yl]-N-(2-methylpropyl)pyrimidine-5-carboxamide;dihydrochloride

2-tert-butyl-4-(furan-2-ylmethylamino)-N-[(5R)-5-(4-hydroxy-4-methylpiperidine-1-carbonyl)piperidin-3-yl]-N-(2-methylpropyl)pyrimidine-5-carboxamide;dihydrochloride (PubChem CID 158108789) has the molecular formula C30H48Cl2N6O4 and a molecular weight of 627.66 g/mol. Its IUPAC name is 2-tert-butyl-4-(furan-2-ylmethylamino)-N-[(5R)-5-(4-hydroxy-4-methylpiperidine-1-carbonyl)piperidin-3-yl]-N-(2-methylpropyl)pyrimidine-5-carboxamide;dihydrochloride.

Molecular Properties

• Compound Name: 2-tert-butyl-4-(furan-2-ylmethylamino)-N-[(5R)-5-(4-hydroxy-4-methylpiperidine-1-carbonyl)piperidin-3-yl]-N-(2-methylpropyl)pyrimidine-5-carboxamide;dihydrochloride
• PubChem CID: 158108789
• Molecular Formula: C30H48Cl2N6O4
• Molecular Weight: 627.66 g/mol
• Exact Mass: 626.31
• IUPAC Name: 2-tert-butyl-4-(furan-2-ylmethylamino)-N-[(5R)-5-(4-hydroxy-4-methylpiperidine-1-carbonyl)piperidin-3-yl]-N-(2-methylpropyl)pyrimidine-5-carboxamide;dihydrochloride
• SMILES: CC(C)CN(C(=O)c1cnc(C(C)(C)C)nc1NCc1ccco1)C1CNC[C@H](C(=O)N2CCC(C)(O)CC2)C1.Cl.Cl
• InChI: InChI=1S/C30H46N6O4.2ClH/c1-20(2)19-36(22-14-21(15-31-16-22)26(37)35-11-9-30(6,39)10-12-35)27(38)24-18-33-28(29(3,4)5)34-25(24)32-17-23-8-7-13-40-23;;/h7-8,13,18,20-22,31,39H,9-12,14-17,19H2,1-6H3,(H,32,33,34);2*1H/t21-,22?;;/m1../s1
• InChIKey: ZDRVAIBXQIMOIC-JNCSYTHGSA-N
• XLogP: 4.27
• TPSA: 123.83 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	627.66
LogP ≤ 5	4.27
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-4-(furan-2-ylmethylamino)-N-[(5R)-5-(4-hydroxy-4-methylpiperidine-1-carbonyl)piperidin-3-yl]-N-(2-methylpropyl)pyrimidine-5-carboxamide;dihydrochloride?

The IUPAC name of 2-tert-butyl-4-(furan-2-ylmethylamino)-N-[(5R)-5-(4-hydroxy-4-methylpiperidine-1-carbonyl)piperidin-3-yl]-N-(2-methylpropyl)pyrimidine-5-carboxamide;dihydrochloride (CID 158108789) is 2-tert-butyl-4-(furan-2-ylmethylamino)-N-[(5R)-5-(4-hydroxy-4-methylpiperidine-1-carbonyl)piperidin-3-yl]-N-(2-methylpropyl)pyrimidine-5-carboxamide;dihydrochloride.

What is the SMILES notation for 2-tert-butyl-4-(furan-2-ylmethylamino)-N-[(5R)-5-(4-hydroxy-4-methylpiperidine-1-carbonyl)piperidin-3-yl]-N-(2-methylpropyl)pyrimidine-5-carboxamide;dihydrochloride?

The canonical SMILES for 2-tert-butyl-4-(furan-2-ylmethylamino)-N-[(5R)-5-(4-hydroxy-4-methylpiperidine-1-carbonyl)piperidin-3-yl]-N-(2-methylpropyl)pyrimidine-5-carboxamide;dihydrochloride is CC(C)CN(C(=O)c1cnc(C(C)(C)C)nc1NCc1ccco1)C1CNC[C@H](C(=O)N2CCC(C)(O)CC2)C1.Cl.Cl.

What is the InChIKey of 2-tert-butyl-4-(furan-2-ylmethylamino)-N-[(5R)-5-(4-hydroxy-4-methylpiperidine-1-carbonyl)piperidin-3-yl]-N-(2-methylpropyl)pyrimidine-5-carboxamide;dihydrochloride?

The InChIKey is ZDRVAIBXQIMOIC-JNCSYTHGSA-N. The full InChI is InChI=1S/C30H46N6O4.2ClH/c1-20(2)19-36(22-14-21(15-31-16-22)26(37)35-11-9-30(6,39)10-12-35)27(38)24-18-33-28(29(3,4)5)34-25(24)32-17-23-8-7-13-40-23;;/h7-8,13,18,20-22,31,39H,9-12,14-17,19H2,1-6H3,(H,32,33,34);2*1H/t21-,22?;;/m1../s1.

What are the key properties of 2-tert-butyl-4-(furan-2-ylmethylamino)-N-[(5R)-5-(4-hydroxy-4-methylpiperidine-1-carbonyl)piperidin-3-yl]-N-(2-methylpropyl)pyrimidine-5-carboxamide;dihydrochloride?

2-tert-butyl-4-(furan-2-ylmethylamino)-N-[(5R)-5-(4-hydroxy-4-methylpiperidine-1-carbonyl)piperidin-3-yl]-N-(2-methylpropyl)pyrimidine-5-carboxamide;dihydrochloride has a molecular weight of 627.66 g/mol, XLogP of 4.27, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-tert-butyl-4-(furan-2-ylmethylamino)-N-[(5R)-5-(4-hydroxy-4-methylpiperidine-1-carbonyl)piperidin-3-yl]-N-(2-methylpropyl)pyrimidine-5-carboxamide;dihydrochloride is sourced from PubChem (CID 158108789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).