2-tert-butyl-N-[(3S)-5-[(2-hydroxy-2-phenylethyl)amino]piperidin-3-yl]-4-(3-methoxypropylamino)-N-(2-methylpropyl)pyrimidine-5-carboxamide

C30H48N6O3 — CID 143793056

IUPAC2-tert-butyl-N-[(3S)-5-[(2-hydroxy-2-phenylethyl)amino]piperidin-3-yl]-4-(3-methoxypropylamino)-N-(2-methylpropyl)pyrimidine-5-carboxamide
SMILESCOCCCNc1nc(C(C)(C)C)ncc1C(=O)N(CC(C)C)[C@@H]1CNCC(NCC(O)c2ccccc2)C1
InChIInChI=1S/C30H48N6O3/c1-21(2)20-36(24-15-23(16-31-17-24)33-19-26(37)22-11-8-7-9-12-22)28(38)25-18-34-29(30(3,4)5)35-27(25)32-13-10-14-39-6/h7-9,11-12,18,21,23-24,26,31,33,37H,10,13-17,19-20H2,1-6H3,(H,32,34,35)/t23?,24-,26?/m0/s1
InChIKeyOOYAWAGNMFCDLJ-QWJQGLKASA-N
MW540.75 g/mol
LogP3.37
Rot. Bonds13

About 2-tert-butyl-N-[(3S)-5-[(2-hydroxy-2-phenylethyl)amino]piperidin-3-yl]-4-(3-methoxypropylamino)-N-(2-methylpropyl)pyrimidine-5-carboxamide

2-tert-butyl-N-[(3S)-5-[(2-hydroxy-2-phenylethyl)amino]piperidin-3-yl]-4-(3-methoxypropylamino)-N-(2-methylpropyl)pyrimidine-5-carboxamide (PubChem CID 143793056) has the molecular formula C30H48N6O3 and a molecular weight of 540.75 g/mol. Its IUPAC name is 2-tert-butyl-N-[(3S)-5-[(2-hydroxy-2-phenylethyl)amino]piperidin-3-yl]-4-(3-methoxypropylamino)-N-(2-methylpropyl)pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-tert-butyl-N-[(3S)-5-[(2-hydroxy-2-phenylethyl)amino]piperidin-3-yl]-4-(3-methoxypropylamino)-N-(2-methylpropyl)pyrimidine-5-carboxamide
PubChem CID143793056
Molecular FormulaC30H48N6O3
Molecular Weight540.75 g/mol
Exact Mass540.38
IUPAC Name2-tert-butyl-N-[(3S)-5-[(2-hydroxy-2-phenylethyl)amino]piperidin-3-yl]-4-(3-methoxypropylamino)-N-(2-methylpropyl)pyrimidine-5-carboxamide
SMILESCOCCCNc1nc(C(C)(C)C)ncc1C(=O)N(CC(C)C)[C@@H]1CNCC(NCC(O)c2ccccc2)C1
InChIInChI=1S/C30H48N6O3/c1-21(2)20-36(24-15-23(16-31-17-24)33-19-26(37)22-11-8-7-9-12-22)28(38)25-18-34-29(30(3,4)5)35-27(25)32-13-10-14-39-6/h7-9,11-12,18,21,23-24,26,31,33,37H,10,13-17,19-20H2,1-6H3,(H,32,34,35)/t23?,24-,26?/m0/s1
InChIKeyOOYAWAGNMFCDLJ-QWJQGLKASA-N
XLogP3.37
TPSA111.64 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.75
LogP ≤ 53.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-N-[(3S)-5-[(2-hydroxy-2-phenylethyl)amino]piperidin-3-yl]-4-(3-methoxypropylamino)-N-(2-methylpropyl)pyrimidine-5-carboxamide?
The IUPAC name of 2-tert-butyl-N-[(3S)-5-[(2-hydroxy-2-phenylethyl)amino]piperidin-3-yl]-4-(3-methoxypropylamino)-N-(2-methylpropyl)pyrimidine-5-carboxamide (CID 143793056) is 2-tert-butyl-N-[(3S)-5-[(2-hydroxy-2-phenylethyl)amino]piperidin-3-yl]-4-(3-methoxypropylamino)-N-(2-methylpropyl)pyrimidine-5-carboxamide.
What is the SMILES notation for 2-tert-butyl-N-[(3S)-5-[(2-hydroxy-2-phenylethyl)amino]piperidin-3-yl]-4-(3-methoxypropylamino)-N-(2-methylpropyl)pyrimidine-5-carboxamide?
The canonical SMILES for 2-tert-butyl-N-[(3S)-5-[(2-hydroxy-2-phenylethyl)amino]piperidin-3-yl]-4-(3-methoxypropylamino)-N-(2-methylpropyl)pyrimidine-5-carboxamide is COCCCNc1nc(C(C)(C)C)ncc1C(=O)N(CC(C)C)[C@@H]1CNCC(NCC(O)c2ccccc2)C1.
What is the InChIKey of 2-tert-butyl-N-[(3S)-5-[(2-hydroxy-2-phenylethyl)amino]piperidin-3-yl]-4-(3-methoxypropylamino)-N-(2-methylpropyl)pyrimidine-5-carboxamide?
The InChIKey is OOYAWAGNMFCDLJ-QWJQGLKASA-N. The full InChI is InChI=1S/C30H48N6O3/c1-21(2)20-36(24-15-23(16-31-17-24)33-19-26(37)22-11-8-7-9-12-22)28(38)25-18-34-29(30(3,4)5)35-27(25)32-13-10-14-39-6/h7-9,11-12,18,21,23-24,26,31,33,37H,10,13-17,19-20H2,1-6H3,(H,32,34,35)/t23?,24-,26?/m0/s1.
What are the key properties of 2-tert-butyl-N-[(3S)-5-[(2-hydroxy-2-phenylethyl)amino]piperidin-3-yl]-4-(3-methoxypropylamino)-N-(2-methylpropyl)pyrimidine-5-carboxamide?
2-tert-butyl-N-[(3S)-5-[(2-hydroxy-2-phenylethyl)amino]piperidin-3-yl]-4-(3-methoxypropylamino)-N-(2-methylpropyl)pyrimidine-5-carboxamide has a molecular weight of 540.75 g/mol, XLogP of 3.37, 13 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-N-[(3S)-5-[(2-hydroxy-2-phenylethyl)amino]piperidin-3-yl]-4-(3-methoxypropylamino)-N-(2-methylpropyl)pyrimidine-5-carboxamide is sourced from PubChem (CID 143793056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).