2-[1-(2-amino-4-pyridinyl)-3-(2-morpholin-4-ylethylamino)-2-oxopropyl]sulfanyl-N-(3,5-dimethylphenyl)pyridine-3-carboxamide

C28H34N6O3S — CID 67220289

IUPAC2-[1-(2-amino-4-pyridinyl)-3-(2-morpholin-4-ylethylamino)-2-oxopropyl]sulfanyl-N-(3,5-dimethylphenyl)pyridine-3-carboxamide
SMILESCc1cc(C)cc(NC(=O)c2cccnc2SC(C(=O)CNCCN2CCOCC2)c2ccnc(N)c2)c1
InChIInChI=1S/C28H34N6O3S/c1-19-14-20(2)16-22(15-19)33-27(36)23-4-3-6-32-28(23)38-26(21-5-7-31-25(29)17-21)24(35)18-30-8-9-34-10-12-37-13-11-34/h3-7,14-17,26,30H,8-13,18H2,1-2H3,(H2,29,31)(H,33,36)
InChIKeyBRPBRVWRUKPDPQ-UHFFFAOYSA-N
MW534.69 g/mol
LogP3.25
Rot. Bonds11

About 2-[1-(2-amino-4-pyridinyl)-3-(2-morpholin-4-ylethylamino)-2-oxopropyl]sulfanyl-N-(3,5-dimethylphenyl)pyridine-3-carboxamide

2-[1-(2-amino-4-pyridinyl)-3-(2-morpholin-4-ylethylamino)-2-oxopropyl]sulfanyl-N-(3,5-dimethylphenyl)pyridine-3-carboxamide (PubChem CID 67220289) has the molecular formula C28H34N6O3S and a molecular weight of 534.69 g/mol. Its IUPAC name is 2-[1-(2-amino-4-pyridinyl)-3-(2-morpholin-4-ylethylamino)-2-oxopropyl]sulfanyl-N-(3,5-dimethylphenyl)pyridine-3-carboxamide.

Molecular Properties

Compound Name2-[1-(2-amino-4-pyridinyl)-3-(2-morpholin-4-ylethylamino)-2-oxopropyl]sulfanyl-N-(3,5-dimethylphenyl)pyridine-3-carboxamide
PubChem CID67220289
Molecular FormulaC28H34N6O3S
Molecular Weight534.69 g/mol
Exact Mass534.24
IUPAC Name2-[1-(2-amino-4-pyridinyl)-3-(2-morpholin-4-ylethylamino)-2-oxopropyl]sulfanyl-N-(3,5-dimethylphenyl)pyridine-3-carboxamide
SMILESCc1cc(C)cc(NC(=O)c2cccnc2SC(C(=O)CNCCN2CCOCC2)c2ccnc(N)c2)c1
InChIInChI=1S/C28H34N6O3S/c1-19-14-20(2)16-22(15-19)33-27(36)23-4-3-6-32-28(23)38-26(21-5-7-31-25(29)17-21)24(35)18-30-8-9-34-10-12-37-13-11-34/h3-7,14-17,26,30H,8-13,18H2,1-2H3,(H2,29,31)(H,33,36)
InChIKeyBRPBRVWRUKPDPQ-UHFFFAOYSA-N
XLogP3.25
TPSA122.47 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.69
LogP ≤ 53.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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-[1-(2-amino-4-pyridinyl)-3-(2-morpholin-4-ylethylamino)-2-oxopropyl]sulfanyl-N-(3,5-dimethylphenyl)pyridine-3-carboxamide?
The IUPAC name of 2-[1-(2-amino-4-pyridinyl)-3-(2-morpholin-4-ylethylamino)-2-oxopropyl]sulfanyl-N-(3,5-dimethylphenyl)pyridine-3-carboxamide (CID 67220289) is 2-[1-(2-amino-4-pyridinyl)-3-(2-morpholin-4-ylethylamino)-2-oxopropyl]sulfanyl-N-(3,5-dimethylphenyl)pyridine-3-carboxamide.
What is the SMILES notation for 2-[1-(2-amino-4-pyridinyl)-3-(2-morpholin-4-ylethylamino)-2-oxopropyl]sulfanyl-N-(3,5-dimethylphenyl)pyridine-3-carboxamide?
The canonical SMILES for 2-[1-(2-amino-4-pyridinyl)-3-(2-morpholin-4-ylethylamino)-2-oxopropyl]sulfanyl-N-(3,5-dimethylphenyl)pyridine-3-carboxamide is Cc1cc(C)cc(NC(=O)c2cccnc2SC(C(=O)CNCCN2CCOCC2)c2ccnc(N)c2)c1.
What is the InChIKey of 2-[1-(2-amino-4-pyridinyl)-3-(2-morpholin-4-ylethylamino)-2-oxopropyl]sulfanyl-N-(3,5-dimethylphenyl)pyridine-3-carboxamide?
The InChIKey is BRPBRVWRUKPDPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N6O3S/c1-19-14-20(2)16-22(15-19)33-27(36)23-4-3-6-32-28(23)38-26(21-5-7-31-25(29)17-21)24(35)18-30-8-9-34-10-12-37-13-11-34/h3-7,14-17,26,30H,8-13,18H2,1-2H3,(H2,29,31)(H,33,36).
What are the key properties of 2-[1-(2-amino-4-pyridinyl)-3-(2-morpholin-4-ylethylamino)-2-oxopropyl]sulfanyl-N-(3,5-dimethylphenyl)pyridine-3-carboxamide?
2-[1-(2-amino-4-pyridinyl)-3-(2-morpholin-4-ylethylamino)-2-oxopropyl]sulfanyl-N-(3,5-dimethylphenyl)pyridine-3-carboxamide has a molecular weight of 534.69 g/mol, XLogP of 3.25, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2-amino-4-pyridinyl)-3-(2-morpholin-4-ylethylamino)-2-oxopropyl]sulfanyl-N-(3,5-dimethylphenyl)pyridine-3-carboxamide is sourced from PubChem (CID 67220289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).