6-[5-amino-3-(4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]-N-[2-(dimethylamino)ethyl]pyridine-3-carboxamide

C22H29N9O2 — CID 58976915

IUPAC6-[5-amino-3-(4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]-N-[2-(dimethylamino)ethyl]pyridine-3-carboxamide
SMILESCN(C)CCNC(=O)c1ccc(-n2nc(Nc3ccc(N4CCOCC4)cc3)nc2N)nc1
InChIInChI=1S/C22H29N9O2/c1-29(2)10-9-24-20(32)16-3-8-19(25-15-16)31-21(23)27-22(28-31)26-17-4-6-18(7-5-17)30-11-13-33-14-12-30/h3-8,15H,9-14H2,1-2H3,(H,24,32)(H3,23,26,27,28)
InChIKeyOAHWVMLGYOAKKF-UHFFFAOYSA-N
MW451.54 g/mol
LogP1.12
Rot. Bonds8

About 6-[5-amino-3-(4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]-N-[2-(dimethylamino)ethyl]pyridine-3-carboxamide

6-[5-amino-3-(4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]-N-[2-(dimethylamino)ethyl]pyridine-3-carboxamide (PubChem CID 58976915) has the molecular formula C22H29N9O2 and a molecular weight of 451.54 g/mol. Its IUPAC name is 6-[5-amino-3-(4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]-N-[2-(dimethylamino)ethyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name6-[5-amino-3-(4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]-N-[2-(dimethylamino)ethyl]pyridine-3-carboxamide
PubChem CID58976915
Molecular FormulaC22H29N9O2
Molecular Weight451.54 g/mol
Exact Mass451.24
IUPAC Name6-[5-amino-3-(4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]-N-[2-(dimethylamino)ethyl]pyridine-3-carboxamide
SMILESCN(C)CCNC(=O)c1ccc(-n2nc(Nc3ccc(N4CCOCC4)cc3)nc2N)nc1
InChIInChI=1S/C22H29N9O2/c1-29(2)10-9-24-20(32)16-3-8-19(25-15-16)31-21(23)27-22(28-31)26-17-4-6-18(7-5-17)30-11-13-33-14-12-30/h3-8,15H,9-14H2,1-2H3,(H,24,32)(H3,23,26,27,28)
InChIKeyOAHWVMLGYOAKKF-UHFFFAOYSA-N
XLogP1.12
TPSA126.46 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.54
LogP ≤ 51.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[5-amino-3-(4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]-N-[2-(dimethylamino)ethyl]pyridine-3-carboxamide?
The IUPAC name of 6-[5-amino-3-(4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]-N-[2-(dimethylamino)ethyl]pyridine-3-carboxamide (CID 58976915) is 6-[5-amino-3-(4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]-N-[2-(dimethylamino)ethyl]pyridine-3-carboxamide.
What is the SMILES notation for 6-[5-amino-3-(4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]-N-[2-(dimethylamino)ethyl]pyridine-3-carboxamide?
The canonical SMILES for 6-[5-amino-3-(4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]-N-[2-(dimethylamino)ethyl]pyridine-3-carboxamide is CN(C)CCNC(=O)c1ccc(-n2nc(Nc3ccc(N4CCOCC4)cc3)nc2N)nc1.
What is the InChIKey of 6-[5-amino-3-(4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]-N-[2-(dimethylamino)ethyl]pyridine-3-carboxamide?
The InChIKey is OAHWVMLGYOAKKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N9O2/c1-29(2)10-9-24-20(32)16-3-8-19(25-15-16)31-21(23)27-22(28-31)26-17-4-6-18(7-5-17)30-11-13-33-14-12-30/h3-8,15H,9-14H2,1-2H3,(H,24,32)(H3,23,26,27,28).
What are the key properties of 6-[5-amino-3-(4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]-N-[2-(dimethylamino)ethyl]pyridine-3-carboxamide?
6-[5-amino-3-(4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]-N-[2-(dimethylamino)ethyl]pyridine-3-carboxamide has a molecular weight of 451.54 g/mol, XLogP of 1.12, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[5-amino-3-(4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]-N-[2-(dimethylamino)ethyl]pyridine-3-carboxamide is sourced from PubChem (CID 58976915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).