methyl (3S,5S)-5-[[2-tert-butyl-4-(furan-2-ylmethylamino)pyrimidine-5-carbonyl]-(2-methylpropyl)amino]piperidine-3-carboxylate

C25H37N5O4 — CID 59625336

IUPACmethyl (3S,5S)-5-[[2-tert-butyl-4-(furan-2-ylmethylamino)pyrimidine-5-carbonyl]-(2-methylpropyl)amino]piperidine-3-carboxylate
SMILESCOC(=O)[C@@H]1CNC[C@@H](N(CC(C)C)C(=O)c2cnc(C(C)(C)C)nc2NCc2ccco2)C1
InChIInChI=1S/C25H37N5O4/c1-16(2)15-30(18-10-17(11-26-12-18)23(32)33-6)22(31)20-14-28-24(25(3,4)5)29-21(20)27-13-19-8-7-9-34-19/h7-9,14,16-18,26H,10-13,15H2,1-6H3,(H,27,28,29)/t17-,18-/m0/s1
InChIKeyXWKPQIHEQDPCKK-ROUUACIJSA-N
MW471.60 g/mol
LogP3.23
Rot. Bonds8

About methyl (3S,5S)-5-[[2-tert-butyl-4-(furan-2-ylmethylamino)pyrimidine-5-carbonyl]-(2-methylpropyl)amino]piperidine-3-carboxylate

methyl (3S,5S)-5-[[2-tert-butyl-4-(furan-2-ylmethylamino)pyrimidine-5-carbonyl]-(2-methylpropyl)amino]piperidine-3-carboxylate (PubChem CID 59625336) has the molecular formula C25H37N5O4 and a molecular weight of 471.60 g/mol. Its IUPAC name is methyl (3S,5S)-5-[[2-tert-butyl-4-(furan-2-ylmethylamino)pyrimidine-5-carbonyl]-(2-methylpropyl)amino]piperidine-3-carboxylate.

Molecular Properties

Compound Namemethyl (3S,5S)-5-[[2-tert-butyl-4-(furan-2-ylmethylamino)pyrimidine-5-carbonyl]-(2-methylpropyl)amino]piperidine-3-carboxylate
PubChem CID59625336
Molecular FormulaC25H37N5O4
Molecular Weight471.60 g/mol
Exact Mass471.28
IUPAC Namemethyl (3S,5S)-5-[[2-tert-butyl-4-(furan-2-ylmethylamino)pyrimidine-5-carbonyl]-(2-methylpropyl)amino]piperidine-3-carboxylate
SMILESCOC(=O)[C@@H]1CNC[C@@H](N(CC(C)C)C(=O)c2cnc(C(C)(C)C)nc2NCc2ccco2)C1
InChIInChI=1S/C25H37N5O4/c1-16(2)15-30(18-10-17(11-26-12-18)23(32)33-6)22(31)20-14-28-24(25(3,4)5)29-21(20)27-13-19-8-7-9-34-19/h7-9,14,16-18,26H,10-13,15H2,1-6H3,(H,27,28,29)/t17-,18-/m0/s1
InChIKeyXWKPQIHEQDPCKK-ROUUACIJSA-N
XLogP3.23
TPSA109.59 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.60
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl (3S,5S)-5-[[2-tert-butyl-4-(furan-2-ylmethylamino)pyrimidine-5-carbonyl]-(2-methylpropyl)amino]piperidine-3-carboxylate?
The IUPAC name of methyl (3S,5S)-5-[[2-tert-butyl-4-(furan-2-ylmethylamino)pyrimidine-5-carbonyl]-(2-methylpropyl)amino]piperidine-3-carboxylate (CID 59625336) is methyl (3S,5S)-5-[[2-tert-butyl-4-(furan-2-ylmethylamino)pyrimidine-5-carbonyl]-(2-methylpropyl)amino]piperidine-3-carboxylate.
What is the SMILES notation for methyl (3S,5S)-5-[[2-tert-butyl-4-(furan-2-ylmethylamino)pyrimidine-5-carbonyl]-(2-methylpropyl)amino]piperidine-3-carboxylate?
The canonical SMILES for methyl (3S,5S)-5-[[2-tert-butyl-4-(furan-2-ylmethylamino)pyrimidine-5-carbonyl]-(2-methylpropyl)amino]piperidine-3-carboxylate is COC(=O)[C@@H]1CNC[C@@H](N(CC(C)C)C(=O)c2cnc(C(C)(C)C)nc2NCc2ccco2)C1.
What is the InChIKey of methyl (3S,5S)-5-[[2-tert-butyl-4-(furan-2-ylmethylamino)pyrimidine-5-carbonyl]-(2-methylpropyl)amino]piperidine-3-carboxylate?
The InChIKey is XWKPQIHEQDPCKK-ROUUACIJSA-N. The full InChI is InChI=1S/C25H37N5O4/c1-16(2)15-30(18-10-17(11-26-12-18)23(32)33-6)22(31)20-14-28-24(25(3,4)5)29-21(20)27-13-19-8-7-9-34-19/h7-9,14,16-18,26H,10-13,15H2,1-6H3,(H,27,28,29)/t17-,18-/m0/s1.
What are the key properties of methyl (3S,5S)-5-[[2-tert-butyl-4-(furan-2-ylmethylamino)pyrimidine-5-carbonyl]-(2-methylpropyl)amino]piperidine-3-carboxylate?
methyl (3S,5S)-5-[[2-tert-butyl-4-(furan-2-ylmethylamino)pyrimidine-5-carbonyl]-(2-methylpropyl)amino]piperidine-3-carboxylate has a molecular weight of 471.60 g/mol, XLogP of 3.23, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S,5S)-5-[[2-tert-butyl-4-(furan-2-ylmethylamino)pyrimidine-5-carbonyl]-(2-methylpropyl)amino]piperidine-3-carboxylate is sourced from PubChem (CID 59625336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).