(5-amino-3-pyridinyl)-[3-(methylaminomethyl)piperazin-1-yl]methanone;5-benzylpyridine-3-carbonitrile

C25H29N7O — CID 171797842

IUPAC(5-amino-3-pyridinyl)-[3-(methylaminomethyl)piperazin-1-yl]methanone;5-benzylpyridine-3-carbonitrile
SMILESCNCC1CN(C(=O)c2cncc(N)c2)CCN1.N#Cc1cncc(Cc2ccccc2)c1
InChIInChI=1S/C13H10N2.C12H19N5O/c14-8-13-7-12(9-15-10-13)6-11-4-2-1-3-5-11;1-14-7-11-8-17(3-2-16-11)12(18)9-4-10(13)6-15-5-9/h1-5,7,9-10H,6H2;4-6,11,14,16H,2-3,7-8,13H2,1H3
InChIKeyFTTASSUSOMZJPK-UHFFFAOYSA-N
MW443.56 g/mol
LogP1.84
Rot. Bonds5

About (5-amino-3-pyridinyl)-[3-(methylaminomethyl)piperazin-1-yl]methanone;5-benzylpyridine-3-carbonitrile

(5-amino-3-pyridinyl)-[3-(methylaminomethyl)piperazin-1-yl]methanone;5-benzylpyridine-3-carbonitrile (PubChem CID 171797842) has the molecular formula C25H29N7O and a molecular weight of 443.56 g/mol. Its IUPAC name is (5-amino-3-pyridinyl)-[3-(methylaminomethyl)piperazin-1-yl]methanone;5-benzylpyridine-3-carbonitrile.

Molecular Properties

Compound Name(5-amino-3-pyridinyl)-[3-(methylaminomethyl)piperazin-1-yl]methanone;5-benzylpyridine-3-carbonitrile
PubChem CID171797842
Molecular FormulaC25H29N7O
Molecular Weight443.56 g/mol
Exact Mass443.24
IUPAC Name(5-amino-3-pyridinyl)-[3-(methylaminomethyl)piperazin-1-yl]methanone;5-benzylpyridine-3-carbonitrile
SMILESCNCC1CN(C(=O)c2cncc(N)c2)CCN1.N#Cc1cncc(Cc2ccccc2)c1
InChIInChI=1S/C13H10N2.C12H19N5O/c14-8-13-7-12(9-15-10-13)6-11-4-2-1-3-5-11;1-14-7-11-8-17(3-2-16-11)12(18)9-4-10(13)6-15-5-9/h1-5,7,9-10H,6H2;4-6,11,14,16H,2-3,7-8,13H2,1H3
InChIKeyFTTASSUSOMZJPK-UHFFFAOYSA-N
XLogP1.84
TPSA119.96 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.56
LogP ≤ 51.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (5-amino-3-pyridinyl)-[3-(methylaminomethyl)piperazin-1-yl]methanone;5-benzylpyridine-3-carbonitrile?
The IUPAC name of (5-amino-3-pyridinyl)-[3-(methylaminomethyl)piperazin-1-yl]methanone;5-benzylpyridine-3-carbonitrile (CID 171797842) is (5-amino-3-pyridinyl)-[3-(methylaminomethyl)piperazin-1-yl]methanone;5-benzylpyridine-3-carbonitrile.
What is the SMILES notation for (5-amino-3-pyridinyl)-[3-(methylaminomethyl)piperazin-1-yl]methanone;5-benzylpyridine-3-carbonitrile?
The canonical SMILES for (5-amino-3-pyridinyl)-[3-(methylaminomethyl)piperazin-1-yl]methanone;5-benzylpyridine-3-carbonitrile is CNCC1CN(C(=O)c2cncc(N)c2)CCN1.N#Cc1cncc(Cc2ccccc2)c1.
What is the InChIKey of (5-amino-3-pyridinyl)-[3-(methylaminomethyl)piperazin-1-yl]methanone;5-benzylpyridine-3-carbonitrile?
The InChIKey is FTTASSUSOMZJPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10N2.C12H19N5O/c14-8-13-7-12(9-15-10-13)6-11-4-2-1-3-5-11;1-14-7-11-8-17(3-2-16-11)12(18)9-4-10(13)6-15-5-9/h1-5,7,9-10H,6H2;4-6,11,14,16H,2-3,7-8,13H2,1H3.
What are the key properties of (5-amino-3-pyridinyl)-[3-(methylaminomethyl)piperazin-1-yl]methanone;5-benzylpyridine-3-carbonitrile?
(5-amino-3-pyridinyl)-[3-(methylaminomethyl)piperazin-1-yl]methanone;5-benzylpyridine-3-carbonitrile has a molecular weight of 443.56 g/mol, XLogP of 1.84, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5-amino-3-pyridinyl)-[3-(methylaminomethyl)piperazin-1-yl]methanone;5-benzylpyridine-3-carbonitrile is sourced from PubChem (CID 171797842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).