N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-pyrrolidin-1-ylphenyl)methyl]-1,2,4-triazole-3-carboxamide

C22H27N7O — CID 58081301

IUPACN-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-pyrrolidin-1-ylphenyl)methyl]-1,2,4-triazole-3-carboxamide
SMILESCc1cc(N)nc(C)c1CNC(=O)c1ncn(Cc2cccc(N3CCCC3)c2)n1
InChIInChI=1S/C22H27N7O/c1-15-10-20(23)26-16(2)19(15)12-24-22(30)21-25-14-29(27-21)13-17-6-5-7-18(11-17)28-8-3-4-9-28/h5-7,10-11,14H,3-4,8-9,12-13H2,1-2H3,(H2,23,26)(H,24,30)
InChIKeyNUMQRUYULXVQRY-UHFFFAOYSA-N
MW405.51 g/mol
LogP2.45
Rot. Bonds6

About N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-pyrrolidin-1-ylphenyl)methyl]-1,2,4-triazole-3-carboxamide

N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-pyrrolidin-1-ylphenyl)methyl]-1,2,4-triazole-3-carboxamide (PubChem CID 58081301) has the molecular formula C22H27N7O and a molecular weight of 405.51 g/mol. Its IUPAC name is N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-pyrrolidin-1-ylphenyl)methyl]-1,2,4-triazole-3-carboxamide.

Molecular Properties

Compound NameN-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-pyrrolidin-1-ylphenyl)methyl]-1,2,4-triazole-3-carboxamide
PubChem CID58081301
Molecular FormulaC22H27N7O
Molecular Weight405.51 g/mol
Exact Mass405.23
IUPAC NameN-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-pyrrolidin-1-ylphenyl)methyl]-1,2,4-triazole-3-carboxamide
SMILESCc1cc(N)nc(C)c1CNC(=O)c1ncn(Cc2cccc(N3CCCC3)c2)n1
InChIInChI=1S/C22H27N7O/c1-15-10-20(23)26-16(2)19(15)12-24-22(30)21-25-14-29(27-21)13-17-6-5-7-18(11-17)28-8-3-4-9-28/h5-7,10-11,14H,3-4,8-9,12-13H2,1-2H3,(H2,23,26)(H,24,30)
InChIKeyNUMQRUYULXVQRY-UHFFFAOYSA-N
XLogP2.45
TPSA101.96 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.51
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-pyrrolidin-1-ylphenyl)methyl]-1,2,4-triazole-3-carboxamide?
The IUPAC name of N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-pyrrolidin-1-ylphenyl)methyl]-1,2,4-triazole-3-carboxamide (CID 58081301) is N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-pyrrolidin-1-ylphenyl)methyl]-1,2,4-triazole-3-carboxamide.
What is the SMILES notation for N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-pyrrolidin-1-ylphenyl)methyl]-1,2,4-triazole-3-carboxamide?
The canonical SMILES for N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-pyrrolidin-1-ylphenyl)methyl]-1,2,4-triazole-3-carboxamide is Cc1cc(N)nc(C)c1CNC(=O)c1ncn(Cc2cccc(N3CCCC3)c2)n1.
What is the InChIKey of N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-pyrrolidin-1-ylphenyl)methyl]-1,2,4-triazole-3-carboxamide?
The InChIKey is NUMQRUYULXVQRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N7O/c1-15-10-20(23)26-16(2)19(15)12-24-22(30)21-25-14-29(27-21)13-17-6-5-7-18(11-17)28-8-3-4-9-28/h5-7,10-11,14H,3-4,8-9,12-13H2,1-2H3,(H2,23,26)(H,24,30).
What are the key properties of N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-pyrrolidin-1-ylphenyl)methyl]-1,2,4-triazole-3-carboxamide?
N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-pyrrolidin-1-ylphenyl)methyl]-1,2,4-triazole-3-carboxamide has a molecular weight of 405.51 g/mol, XLogP of 2.45, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-pyrrolidin-1-ylphenyl)methyl]-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 58081301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).