2-tert-butyl-4-(furan-2-ylmethylamino)-N-[(3S,5R)-5-[(4-hydroxycyclohexanecarbonyl)amino]piperidin-3-yl]-N-(2-methylpropyl)pyrimidine-5-carboxamide

C30H46N6O4 — CID 59625560

About 2-tert-butyl-4-(furan-2-ylmethylamino)-N-[(3S,5R)-5-[(4-hydroxycyclohexanecarbonyl)amino]piperidin-3-yl]-N-(2-methylpropyl)pyrimidine-5-carboxamide

2-tert-butyl-4-(furan-2-ylmethylamino)-N-[(3S,5R)-5-[(4-hydroxycyclohexanecarbonyl)amino]piperidin-3-yl]-N-(2-methylpropyl)pyrimidine-5-carboxamide (PubChem CID 59625560) has the molecular formula C30H46N6O4 and a molecular weight of 554.74 g/mol. Its IUPAC name is 2-tert-butyl-4-(furan-2-ylmethylamino)-N-[(3S,5R)-5-[(4-hydroxycyclohexanecarbonyl)amino]piperidin-3-yl]-N-(2-methylpropyl)pyrimidine-5-carboxamide.

Molecular Properties

• Compound Name: 2-tert-butyl-4-(furan-2-ylmethylamino)-N-[(3S,5R)-5-[(4-hydroxycyclohexanecarbonyl)amino]piperidin-3-yl]-N-(2-methylpropyl)pyrimidine-5-carboxamide
• PubChem CID: 59625560
• Molecular Formula: C30H46N6O4
• Molecular Weight: 554.74 g/mol
• Exact Mass: 554.36
• IUPAC Name: 2-tert-butyl-4-(furan-2-ylmethylamino)-N-[(3S,5R)-5-[(4-hydroxycyclohexanecarbonyl)amino]piperidin-3-yl]-N-(2-methylpropyl)pyrimidine-5-carboxamide
• SMILES: CC(C)CN(C(=O)c1cnc(C(C)(C)C)nc1NCc1ccco1)[C@@H]1CNC[C@H](NC(=O)C2CCC(O)CC2)C1
• InChI: InChI=1S/C30H46N6O4/c1-19(2)18-36(22-13-21(14-31-15-22)34-27(38)20-8-10-23(37)11-9-20)28(39)25-17-33-29(30(3,4)5)35-26(25)32-16-24-7-6-12-40-24/h6-7,12,17,19-23,31,37H,8-11,13-16,18H2,1-5H3,(H,34,38)(H,32,33,35)/t20?,21-,22+,23?/m1/s1
• InChIKey: NODJSMHAEDXDNW-JSPDHQCPSA-N
• XLogP: 3.48
• TPSA: 132.62 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.74
LogP ≤ 5	3.48
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-4-(furan-2-ylmethylamino)-N-[(3S,5R)-5-[(4-hydroxycyclohexanecarbonyl)amino]piperidin-3-yl]-N-(2-methylpropyl)pyrimidine-5-carboxamide?

The IUPAC name of 2-tert-butyl-4-(furan-2-ylmethylamino)-N-[(3S,5R)-5-[(4-hydroxycyclohexanecarbonyl)amino]piperidin-3-yl]-N-(2-methylpropyl)pyrimidine-5-carboxamide (CID 59625560) is 2-tert-butyl-4-(furan-2-ylmethylamino)-N-[(3S,5R)-5-[(4-hydroxycyclohexanecarbonyl)amino]piperidin-3-yl]-N-(2-methylpropyl)pyrimidine-5-carboxamide.

What is the SMILES notation for 2-tert-butyl-4-(furan-2-ylmethylamino)-N-[(3S,5R)-5-[(4-hydroxycyclohexanecarbonyl)amino]piperidin-3-yl]-N-(2-methylpropyl)pyrimidine-5-carboxamide?

The canonical SMILES for 2-tert-butyl-4-(furan-2-ylmethylamino)-N-[(3S,5R)-5-[(4-hydroxycyclohexanecarbonyl)amino]piperidin-3-yl]-N-(2-methylpropyl)pyrimidine-5-carboxamide is CC(C)CN(C(=O)c1cnc(C(C)(C)C)nc1NCc1ccco1)[C@@H]1CNC[C@H](NC(=O)C2CCC(O)CC2)C1.

What is the InChIKey of 2-tert-butyl-4-(furan-2-ylmethylamino)-N-[(3S,5R)-5-[(4-hydroxycyclohexanecarbonyl)amino]piperidin-3-yl]-N-(2-methylpropyl)pyrimidine-5-carboxamide?

The InChIKey is NODJSMHAEDXDNW-JSPDHQCPSA-N. The full InChI is InChI=1S/C30H46N6O4/c1-19(2)18-36(22-13-21(14-31-15-22)34-27(38)20-8-10-23(37)11-9-20)28(39)25-17-33-29(30(3,4)5)35-26(25)32-16-24-7-6-12-40-24/h6-7,12,17,19-23,31,37H,8-11,13-16,18H2,1-5H3,(H,34,38)(H,32,33,35)/t20?,21-,22+,23?/m1/s1.

What are the key properties of 2-tert-butyl-4-(furan-2-ylmethylamino)-N-[(3S,5R)-5-[(4-hydroxycyclohexanecarbonyl)amino]piperidin-3-yl]-N-(2-methylpropyl)pyrimidine-5-carboxamide?

2-tert-butyl-4-(furan-2-ylmethylamino)-N-[(3S,5R)-5-[(4-hydroxycyclohexanecarbonyl)amino]piperidin-3-yl]-N-(2-methylpropyl)pyrimidine-5-carboxamide has a molecular weight of 554.74 g/mol, XLogP of 3.48, 9 rotatable bonds, 4 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-[(3S,5R)-5-[(4-hydroxycyclohexanecarbonyl)amino]piperidin-3-yl]-N-(2-methylpropyl)pyrimidine-5-carboxamide is sourced from PubChem (CID 59625560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).