N-[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]-4-methyl-3-propan-2-yl-5,10,12-triaza-3-azoniatricyclo[6.4.0.02,6]dodeca-1(12),2,5,8,10-pentaen-11-amine

C23H31N8+ — CID 153319039

IUPACN-[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]-4-methyl-3-propan-2-yl-5,10,12-triaza-3-azoniatricyclo[6.4.0.02,6]dodeca-1(12),2,5,8,10-pentaen-11-amine
SMILESCCN1CCN(c2ccc(Nc3ncc4c(n3)C3=[N+](C(C)C)C(C)N=C3C4)nc2)CC1
InChIInChI=1S/C23H31N8/c1-5-29-8-10-30(11-9-29)18-6-7-20(24-14-18)27-23-25-13-17-12-19-22(21(17)28-23)31(15(2)3)16(4)26-19/h6-7,13-16H,5,8-12H2,1-4H3,(H,24,25,27,28)/q+1
InChIKeyFWDOSDDPMOQMRZ-UHFFFAOYSA-N
MW419.56 g/mol
LogP2.32
Rot. Bonds5

About N-[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]-4-methyl-3-propan-2-yl-5,10,12-triaza-3-azoniatricyclo[6.4.0.02,6]dodeca-1(12),2,5,8,10-pentaen-11-amine

N-[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]-4-methyl-3-propan-2-yl-5,10,12-triaza-3-azoniatricyclo[6.4.0.02,6]dodeca-1(12),2,5,8,10-pentaen-11-amine (PubChem CID 153319039) has the molecular formula C23H31N8+ and a molecular weight of 419.56 g/mol. Its IUPAC name is N-[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]-4-methyl-3-propan-2-yl-5,10,12-triaza-3-azoniatricyclo[6.4.0.02,6]dodeca-1(12),2,5,8,10-pentaen-11-amine.

Molecular Properties

Compound NameN-[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]-4-methyl-3-propan-2-yl-5,10,12-triaza-3-azoniatricyclo[6.4.0.02,6]dodeca-1(12),2,5,8,10-pentaen-11-amine
PubChem CID153319039
Molecular FormulaC23H31N8+
Molecular Weight419.56 g/mol
Exact Mass419.27
IUPAC NameN-[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]-4-methyl-3-propan-2-yl-5,10,12-triaza-3-azoniatricyclo[6.4.0.02,6]dodeca-1(12),2,5,8,10-pentaen-11-amine
SMILESCCN1CCN(c2ccc(Nc3ncc4c(n3)C3=[N+](C(C)C)C(C)N=C3C4)nc2)CC1
InChIInChI=1S/C23H31N8/c1-5-29-8-10-30(11-9-29)18-6-7-20(24-14-18)27-23-25-13-17-12-19-22(21(17)28-23)31(15(2)3)16(4)26-19/h6-7,13-16H,5,8-12H2,1-4H3,(H,24,25,27,28)/q+1
InChIKeyFWDOSDDPMOQMRZ-UHFFFAOYSA-N
XLogP2.32
TPSA72.55 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.56
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze N-[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]-4-methyl-3-propan-2-yl-5,10,12-triaza-3-azoniatricyclo[6.4.0.02,6]dodeca-1(12),2,5,8,10-pentaen-11-amine with MolForge

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Launch Full Analysis

Related Compounds

N-[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]-3-propan-2-yl-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-amine
CID 155077752
8'-cyclopentyl-2'-[[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]amino]spiro[cyclopropane-1,6'-pyrimido[5,4-b][1,4]oxazine]-7'-one
CID 137497314
ethane;N-[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]-4-methyl-3-propan-2-yl-4,5,10,12-tetrazatricyclo[6.4.0.02,6]dodeca-1(12),2,5,8,10-pentaen-11-amine
CID 142345747
8-ethyl-6,6-dimethyl-N-(5-piperazin-1-yl-2-pyridinyl)-9-propan-2-yl-5H-pyrazolo[3,4-h]quinazolin-2-amine
CID 139315529
7-pentan-3-yl-2-[(5-piperazin-1-yl-2-pyridinyl)amino]-5H-pyrrolo[2,3-d]pyrimidin-6-one
CID 58015776
N-[5-(4-propan-2-ylpiperazin-1-yl)-2-pyridinyl]spiro[3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10-pentaene-13,1'-cyclohexane]-4-amine
CID 157414730
4-(3-cyclobutyl-2,6-dimethylthieno[2,3-d]imidazol-5-yl)-N-[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]-5-fluoropyrimidin-2-amine
CID 164709759
5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-yl-1,2-dihydrobenzimidazol-5-yl)-N-(5-pyrrolidin-1-yl-2-pyridinyl)pyrimidin-2-amine
CID 145006738
7-cyclopentyl-2-[[5-[4-[(2S)-2-hydroxypropyl]piperazin-1-yl]-2-pyridinyl]amino]pyrrolo[2,3-d]pyrimidine-6-carboxylic acid
CID 142764109
2-[[5-[4-[4-[4-(6-amino-3-pyridinyl)piperazin-1-yl]pentan-2-yl]piperazin-1-yl]-2-pyridinyl]amino]-7-cyclopentyl-1'-methylspiro[5H-pyrrolo[2,3-d]pyrimidine-6,3'-pyrrolidine]-2',5'-dione
CID 154968916
N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]thieno[3,2-d]pyrimidin-2-amine
CID 151602434
5-fluoro-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]-4-[(4S)-4-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-3-yl]pyrimidin-2-amine
CID 155511235

Frequently Asked Questions

What is the IUPAC name of N-[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]-4-methyl-3-propan-2-yl-5,10,12-triaza-3-azoniatricyclo[6.4.0.02,6]dodeca-1(12),2,5,8,10-pentaen-11-amine?
The IUPAC name of N-[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]-4-methyl-3-propan-2-yl-5,10,12-triaza-3-azoniatricyclo[6.4.0.02,6]dodeca-1(12),2,5,8,10-pentaen-11-amine (CID 153319039) is N-[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]-4-methyl-3-propan-2-yl-5,10,12-triaza-3-azoniatricyclo[6.4.0.02,6]dodeca-1(12),2,5,8,10-pentaen-11-amine.
What is the SMILES notation for N-[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]-4-methyl-3-propan-2-yl-5,10,12-triaza-3-azoniatricyclo[6.4.0.02,6]dodeca-1(12),2,5,8,10-pentaen-11-amine?
The canonical SMILES for N-[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]-4-methyl-3-propan-2-yl-5,10,12-triaza-3-azoniatricyclo[6.4.0.02,6]dodeca-1(12),2,5,8,10-pentaen-11-amine is CCN1CCN(c2ccc(Nc3ncc4c(n3)C3=[N+](C(C)C)C(C)N=C3C4)nc2)CC1.
What is the InChIKey of N-[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]-4-methyl-3-propan-2-yl-5,10,12-triaza-3-azoniatricyclo[6.4.0.02,6]dodeca-1(12),2,5,8,10-pentaen-11-amine?
The InChIKey is FWDOSDDPMOQMRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N8/c1-5-29-8-10-30(11-9-29)18-6-7-20(24-14-18)27-23-25-13-17-12-19-22(21(17)28-23)31(15(2)3)16(4)26-19/h6-7,13-16H,5,8-12H2,1-4H3,(H,24,25,27,28)/q+1.
What are the key properties of N-[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]-4-methyl-3-propan-2-yl-5,10,12-triaza-3-azoniatricyclo[6.4.0.02,6]dodeca-1(12),2,5,8,10-pentaen-11-amine?
N-[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]-4-methyl-3-propan-2-yl-5,10,12-triaza-3-azoniatricyclo[6.4.0.02,6]dodeca-1(12),2,5,8,10-pentaen-11-amine has a molecular weight of 419.56 g/mol, XLogP of 2.32, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]-4-methyl-3-propan-2-yl-5,10,12-triaza-3-azoniatricyclo[6.4.0.02,6]dodeca-1(12),2,5,8,10-pentaen-11-amine is sourced from PubChem (CID 153319039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).