2-tert-butyl-4-(furan-2-ylmethylamino)-N-[(5R)-5-(4-hydroxy-4-methylpiperidine-1-carbonyl)piperidin-3-yl]-N-(2-methylpropyl)pyrimidine-5-carboxamide

C30H46N6O4 — CID 59625613

IUPAC2-tert-butyl-4-(furan-2-ylmethylamino)-N-[(5R)-5-(4-hydroxy-4-methylpiperidine-1-carbonyl)piperidin-3-yl]-N-(2-methylpropyl)pyrimidine-5-carboxamide
SMILESCC(C)CN(C(=O)c1cnc(C(C)(C)C)nc1NCc1ccco1)C1CNC[C@H](C(=O)N2CCC(C)(O)CC2)C1
InChIInChI=1S/C30H46N6O4/c1-20(2)19-36(22-14-21(15-31-16-22)26(37)35-11-9-30(6,39)10-12-35)27(38)24-18-33-28(29(3,4)5)34-25(24)32-17-23-8-7-13-40-23/h7-8,13,18,20-22,31,39H,9-12,14-17,19H2,1-6H3,(H,32,33,34)/t21-,22?/m1/s1
InChIKeyFQDYJRQVYVXOFQ-ZMFCMNQTSA-N
MW554.74 g/mol
LogP3.43
Rot. Bonds8

About 2-tert-butyl-4-(furan-2-ylmethylamino)-N-[(5R)-5-(4-hydroxy-4-methylpiperidine-1-carbonyl)piperidin-3-yl]-N-(2-methylpropyl)pyrimidine-5-carboxamide

2-tert-butyl-4-(furan-2-ylmethylamino)-N-[(5R)-5-(4-hydroxy-4-methylpiperidine-1-carbonyl)piperidin-3-yl]-N-(2-methylpropyl)pyrimidine-5-carboxamide (PubChem CID 59625613) 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-[(5R)-5-(4-hydroxy-4-methylpiperidine-1-carbonyl)piperidin-3-yl]-N-(2-methylpropyl)pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-tert-butyl-4-(furan-2-ylmethylamino)-N-[(5R)-5-(4-hydroxy-4-methylpiperidine-1-carbonyl)piperidin-3-yl]-N-(2-methylpropyl)pyrimidine-5-carboxamide
PubChem CID59625613
Molecular FormulaC30H46N6O4
Molecular Weight554.74 g/mol
Exact Mass554.36
IUPAC Name2-tert-butyl-4-(furan-2-ylmethylamino)-N-[(5R)-5-(4-hydroxy-4-methylpiperidine-1-carbonyl)piperidin-3-yl]-N-(2-methylpropyl)pyrimidine-5-carboxamide
SMILESCC(C)CN(C(=O)c1cnc(C(C)(C)C)nc1NCc1ccco1)C1CNC[C@H](C(=O)N2CCC(C)(O)CC2)C1
InChIInChI=1S/C30H46N6O4/c1-20(2)19-36(22-14-21(15-31-16-22)26(37)35-11-9-30(6,39)10-12-35)27(38)24-18-33-28(29(3,4)5)34-25(24)32-17-23-8-7-13-40-23/h7-8,13,18,20-22,31,39H,9-12,14-17,19H2,1-6H3,(H,32,33,34)/t21-,22?/m1/s1
InChIKeyFQDYJRQVYVXOFQ-ZMFCMNQTSA-N
XLogP3.43
TPSA123.83 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.74
LogP ≤ 53.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 2-tert-butyl-4-(furan-2-ylmethylamino)-N-[(5R)-5-(4-hydroxy-4-methylpiperidine-1-carbonyl)piperidin-3-yl]-N-(2-methylpropyl)pyrimidine-5-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-4-(furan-2-ylmethylamino)-N-[(5R)-5-(4-hydroxy-4-methylpiperidine-1-carbonyl)piperidin-3-yl]-N-(2-methylpropyl)pyrimidine-5-carboxamide?
The IUPAC name of 2-tert-butyl-4-(furan-2-ylmethylamino)-N-[(5R)-5-(4-hydroxy-4-methylpiperidine-1-carbonyl)piperidin-3-yl]-N-(2-methylpropyl)pyrimidine-5-carboxamide (CID 59625613) is 2-tert-butyl-4-(furan-2-ylmethylamino)-N-[(5R)-5-(4-hydroxy-4-methylpiperidine-1-carbonyl)piperidin-3-yl]-N-(2-methylpropyl)pyrimidine-5-carboxamide.
What is the SMILES notation for 2-tert-butyl-4-(furan-2-ylmethylamino)-N-[(5R)-5-(4-hydroxy-4-methylpiperidine-1-carbonyl)piperidin-3-yl]-N-(2-methylpropyl)pyrimidine-5-carboxamide?
The canonical SMILES for 2-tert-butyl-4-(furan-2-ylmethylamino)-N-[(5R)-5-(4-hydroxy-4-methylpiperidine-1-carbonyl)piperidin-3-yl]-N-(2-methylpropyl)pyrimidine-5-carboxamide is CC(C)CN(C(=O)c1cnc(C(C)(C)C)nc1NCc1ccco1)C1CNC[C@H](C(=O)N2CCC(C)(O)CC2)C1.
What is the InChIKey of 2-tert-butyl-4-(furan-2-ylmethylamino)-N-[(5R)-5-(4-hydroxy-4-methylpiperidine-1-carbonyl)piperidin-3-yl]-N-(2-methylpropyl)pyrimidine-5-carboxamide?
The InChIKey is FQDYJRQVYVXOFQ-ZMFCMNQTSA-N. The full InChI is InChI=1S/C30H46N6O4/c1-20(2)19-36(22-14-21(15-31-16-22)26(37)35-11-9-30(6,39)10-12-35)27(38)24-18-33-28(29(3,4)5)34-25(24)32-17-23-8-7-13-40-23/h7-8,13,18,20-22,31,39H,9-12,14-17,19H2,1-6H3,(H,32,33,34)/t21-,22?/m1/s1.
What are the key properties of 2-tert-butyl-4-(furan-2-ylmethylamino)-N-[(5R)-5-(4-hydroxy-4-methylpiperidine-1-carbonyl)piperidin-3-yl]-N-(2-methylpropyl)pyrimidine-5-carboxamide?
2-tert-butyl-4-(furan-2-ylmethylamino)-N-[(5R)-5-(4-hydroxy-4-methylpiperidine-1-carbonyl)piperidin-3-yl]-N-(2-methylpropyl)pyrimidine-5-carboxamide has a molecular weight of 554.74 g/mol, XLogP of 3.43, 8 rotatable bonds, 3 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-[(5R)-5-(4-hydroxy-4-methylpiperidine-1-carbonyl)piperidin-3-yl]-N-(2-methylpropyl)pyrimidine-5-carboxamide is sourced from PubChem (CID 59625613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).