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

C23H37N7O2 — CID 59625238

IUPAC2-tert-butyl-4-(furan-2-ylmethylamino)-N-[(3R,5S)-5-hydrazinylpiperidin-3-yl]-N-(2-methylpropyl)pyrimidine-5-carboxamide
SMILESCC(C)CN(C(=O)c1cnc(C(C)(C)C)nc1NCc1ccco1)[C@H]1CNC[C@@H](NN)C1
InChIInChI=1S/C23H37N7O2/c1-15(2)14-30(17-9-16(29-24)10-25-11-17)21(31)19-13-27-22(23(3,4)5)28-20(19)26-12-18-7-6-8-32-18/h6-8,13,15-17,25,29H,9-12,14,24H2,1-5H3,(H,26,27,28)/t16-,17+/m0/s1
InChIKeyLPVILTJHTFFBRM-DLBZAZTESA-N
MW443.60 g/mol
LogP2.27
Rot. Bonds8

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

2-tert-butyl-4-(furan-2-ylmethylamino)-N-[(3R,5S)-5-hydrazinylpiperidin-3-yl]-N-(2-methylpropyl)pyrimidine-5-carboxamide (PubChem CID 59625238) has the molecular formula C23H37N7O2 and a molecular weight of 443.60 g/mol. Its IUPAC name is 2-tert-butyl-4-(furan-2-ylmethylamino)-N-[(3R,5S)-5-hydrazinylpiperidin-3-yl]-N-(2-methylpropyl)pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-tert-butyl-4-(furan-2-ylmethylamino)-N-[(3R,5S)-5-hydrazinylpiperidin-3-yl]-N-(2-methylpropyl)pyrimidine-5-carboxamide
PubChem CID59625238
Molecular FormulaC23H37N7O2
Molecular Weight443.60 g/mol
Exact Mass443.30
IUPAC Name2-tert-butyl-4-(furan-2-ylmethylamino)-N-[(3R,5S)-5-hydrazinylpiperidin-3-yl]-N-(2-methylpropyl)pyrimidine-5-carboxamide
SMILESCC(C)CN(C(=O)c1cnc(C(C)(C)C)nc1NCc1ccco1)[C@H]1CNC[C@@H](NN)C1
InChIInChI=1S/C23H37N7O2/c1-15(2)14-30(17-9-16(29-24)10-25-11-17)21(31)19-13-27-22(23(3,4)5)28-20(19)26-12-18-7-6-8-32-18/h6-8,13,15-17,25,29H,9-12,14,24H2,1-5H3,(H,26,27,28)/t16-,17+/m0/s1
InChIKeyLPVILTJHTFFBRM-DLBZAZTESA-N
XLogP2.27
TPSA121.34 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.60
LogP ≤ 52.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-4-(furan-2-ylmethylamino)-N-[(3R,5S)-5-hydrazinylpiperidin-3-yl]-N-(2-methylpropyl)pyrimidine-5-carboxamide?
The IUPAC name of 2-tert-butyl-4-(furan-2-ylmethylamino)-N-[(3R,5S)-5-hydrazinylpiperidin-3-yl]-N-(2-methylpropyl)pyrimidine-5-carboxamide (CID 59625238) is 2-tert-butyl-4-(furan-2-ylmethylamino)-N-[(3R,5S)-5-hydrazinylpiperidin-3-yl]-N-(2-methylpropyl)pyrimidine-5-carboxamide.
What is the SMILES notation for 2-tert-butyl-4-(furan-2-ylmethylamino)-N-[(3R,5S)-5-hydrazinylpiperidin-3-yl]-N-(2-methylpropyl)pyrimidine-5-carboxamide?
The canonical SMILES for 2-tert-butyl-4-(furan-2-ylmethylamino)-N-[(3R,5S)-5-hydrazinylpiperidin-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](NN)C1.
What is the InChIKey of 2-tert-butyl-4-(furan-2-ylmethylamino)-N-[(3R,5S)-5-hydrazinylpiperidin-3-yl]-N-(2-methylpropyl)pyrimidine-5-carboxamide?
The InChIKey is LPVILTJHTFFBRM-DLBZAZTESA-N. The full InChI is InChI=1S/C23H37N7O2/c1-15(2)14-30(17-9-16(29-24)10-25-11-17)21(31)19-13-27-22(23(3,4)5)28-20(19)26-12-18-7-6-8-32-18/h6-8,13,15-17,25,29H,9-12,14,24H2,1-5H3,(H,26,27,28)/t16-,17+/m0/s1.
What are the key properties of 2-tert-butyl-4-(furan-2-ylmethylamino)-N-[(3R,5S)-5-hydrazinylpiperidin-3-yl]-N-(2-methylpropyl)pyrimidine-5-carboxamide?
2-tert-butyl-4-(furan-2-ylmethylamino)-N-[(3R,5S)-5-hydrazinylpiperidin-3-yl]-N-(2-methylpropyl)pyrimidine-5-carboxamide has a molecular weight of 443.60 g/mol, XLogP of 2.27, 8 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-[(3R,5S)-5-hydrazinylpiperidin-3-yl]-N-(2-methylpropyl)pyrimidine-5-carboxamide is sourced from PubChem (CID 59625238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).