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

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

2-tert-butyl-N-[(3S,5R)-5-formamidopiperidin-3-yl]-4-(furan-2-ylmethylamino)-N-(2-methylpropyl)pyrimidine-5-carboxamide (PubChem CID 89056934) has the molecular formula C24H36N6O3 and a molecular weight of 456.59 g/mol. Its IUPAC name is 2-tert-butyl-N-[(3S,5R)-5-formamidopiperidin-3-yl]-4-(furan-2-ylmethylamino)-N-(2-methylpropyl)pyrimidine-5-carboxamide.

Molecular Properties

Compound Name	2-tert-butyl-N-[(3S,5R)-5-formamidopiperidin-3-yl]-4-(furan-2-ylmethylamino)-N-(2-methylpropyl)pyrimidine-5-carboxamide
PubChem CID	89056934
Molecular Formula	C24H36N6O3
Molecular Weight	456.59 g/mol
Exact Mass	456.28
IUPAC Name	2-tert-butyl-N-[(3S,5R)-5-formamidopiperidin-3-yl]-4-(furan-2-ylmethylamino)-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)C1
InChI	InChI=1S/C24H36N6O3/c1-16(2)14-30(18-9-17(28-15-31)10-25-11-18)22(32)20-13-27-23(24(3,4)5)29-21(20)26-12-19-7-6-8-33-19/h6-8,13,15-18,25H,9-12,14H2,1-5H3,(H,28,31)(H,26,27,29)/t17-,18+/m1/s1
InChIKey	WLKUJQORZNWRDL-MSOLQXFVSA-N
XLogP	2.55
TPSA	112.39 Å²
H-Bond Donors	3
H-Bond Acceptors	7
Rotatable Bonds	9
Heavy Atoms	33
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	456.59
LogP ≤ 5	2.55
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

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

The IUPAC name of 2-tert-butyl-N-[(3S,5R)-5-formamidopiperidin-3-yl]-4-(furan-2-ylmethylamino)-N-(2-methylpropyl)pyrimidine-5-carboxamide (CID 89056934) is 2-tert-butyl-N-[(3S,5R)-5-formamidopiperidin-3-yl]-4-(furan-2-ylmethylamino)-N-(2-methylpropyl)pyrimidine-5-carboxamide.

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

The canonical SMILES for 2-tert-butyl-N-[(3S,5R)-5-formamidopiperidin-3-yl]-4-(furan-2-ylmethylamino)-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)C1.

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

The InChIKey is WLKUJQORZNWRDL-MSOLQXFVSA-N. The full InChI is InChI=1S/C24H36N6O3/c1-16(2)14-30(18-9-17(28-15-31)10-25-11-18)22(32)20-13-27-23(24(3,4)5)29-21(20)26-12-19-7-6-8-33-19/h6-8,13,15-18,25H,9-12,14H2,1-5H3,(H,28,31)(H,26,27,29)/t17-,18+/m1/s1.

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

2-tert-butyl-N-[(3S,5R)-5-formamidopiperidin-3-yl]-4-(furan-2-ylmethylamino)-N-(2-methylpropyl)pyrimidine-5-carboxamide has a molecular weight of 456.59 g/mol, XLogP of 2.55, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-tert-butyl-N-[(3S,5R)-5-formamidopiperidin-3-yl]-4-(furan-2-ylmethylamino)-N-(2-methylpropyl)pyrimidine-5-carboxamide is sourced from PubChem (CID 89056934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).