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

C28H42N6O4 — CID 59625202

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

2-tert-butyl-4-(furan-2-ylmethylamino)-N-(2-methylpropyl)-N-[(3S,5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]pyrimidine-5-carboxamide (PubChem CID 59625202) has the molecular formula C28H42N6O4 and a molecular weight of 526.68 g/mol. Its IUPAC name is 2-tert-butyl-4-(furan-2-ylmethylamino)-N-(2-methylpropyl)-N-[(3S,5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]pyrimidine-5-carboxamide.

Molecular Properties

• Compound Name: 2-tert-butyl-4-(furan-2-ylmethylamino)-N-(2-methylpropyl)-N-[(3S,5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]pyrimidine-5-carboxamide
• PubChem CID: 59625202
• Molecular Formula: C28H42N6O4
• Molecular Weight: 526.68 g/mol
• Exact Mass: 526.33
• IUPAC Name: 2-tert-butyl-4-(furan-2-ylmethylamino)-N-(2-methylpropyl)-N-[(3S,5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]pyrimidine-5-carboxamide
• SMILES: CC(C)CN(C(=O)c1cnc(C(C)(C)C)nc1NCc1ccco1)[C@@H]1CNC[C@H](C(=O)N2CCOCC2)C1
• InChI: InChI=1S/C28H42N6O4/c1-19(2)18-34(21-13-20(14-29-15-21)25(35)33-8-11-37-12-9-33)26(36)23-17-31-27(28(3,4)5)32-24(23)30-16-22-7-6-10-38-22/h6-7,10,17,19-21,29H,8-9,11-16,18H2,1-5H3,(H,30,31,32)/t20-,21+/m1/s1
• InChIKey: MFBDPFLFPRNQGP-RTWAWAEBSA-N
• XLogP: 2.91
• TPSA: 112.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.68
LogP ≤ 5	2.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 2-tert-butyl-4-(furan-2-ylmethylamino)-N-(2-methylpropyl)-N-[(3S,5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]pyrimidine-5-carboxamide (CID 59625202) is 2-tert-butyl-4-(furan-2-ylmethylamino)-N-(2-methylpropyl)-N-[(3S,5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]pyrimidine-5-carboxamide.

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

The canonical SMILES for 2-tert-butyl-4-(furan-2-ylmethylamino)-N-(2-methylpropyl)-N-[(3S,5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]pyrimidine-5-carboxamide is CC(C)CN(C(=O)c1cnc(C(C)(C)C)nc1NCc1ccco1)[C@@H]1CNC[C@H](C(=O)N2CCOCC2)C1.

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

The InChIKey is MFBDPFLFPRNQGP-RTWAWAEBSA-N. The full InChI is InChI=1S/C28H42N6O4/c1-19(2)18-34(21-13-20(14-29-15-21)25(35)33-8-11-37-12-9-33)26(36)23-17-31-27(28(3,4)5)32-24(23)30-16-22-7-6-10-38-22/h6-7,10,17,19-21,29H,8-9,11-16,18H2,1-5H3,(H,30,31,32)/t20-,21+/m1/s1.

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

2-tert-butyl-4-(furan-2-ylmethylamino)-N-(2-methylpropyl)-N-[(3S,5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]pyrimidine-5-carboxamide has a molecular weight of 526.68 g/mol, XLogP of 2.91, 8 rotatable bonds, 2 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-(2-methylpropyl)-N-[(3S,5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]pyrimidine-5-carboxamide is sourced from PubChem (CID 59625202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).