4-[methyl-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]spiro[3,5,7,8,11-pentazatricyclo[7.4.0.02,7]trideca-1,3,5,8-tetraene-13,1'-cyclohexane]-10-one

C24H31N9O — CID 163949193

IUPAC4-[methyl-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]spiro[3,5,7,8,11-pentazatricyclo[7.4.0.02,7]trideca-1,3,5,8-tetraene-13,1'-cyclohexane]-10-one
SMILESCN1CCN(c2ccc(N(C)c3ncn4nc5c(c4n3)C3(CCCCC3)CNC5=O)nc2)CC1
InChIInChI=1S/C24H31N9O/c1-30-10-12-32(13-11-30)17-6-7-18(25-14-17)31(2)23-27-16-33-21(28-23)19-20(29-33)22(34)26-15-24(19)8-4-3-5-9-24/h6-7,14,16H,3-5,8-13,15H2,1-2H3,(H,26,34)
InChIKeyRXUZHYXBEWQDLB-UHFFFAOYSA-N
MW461.57 g/mol
LogP1.98
Rot. Bonds3

About 4-[methyl-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]spiro[3,5,7,8,11-pentazatricyclo[7.4.0.02,7]trideca-1,3,5,8-tetraene-13,1'-cyclohexane]-10-one

4-[methyl-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]spiro[3,5,7,8,11-pentazatricyclo[7.4.0.02,7]trideca-1,3,5,8-tetraene-13,1'-cyclohexane]-10-one (PubChem CID 163949193) has the molecular formula C24H31N9O and a molecular weight of 461.57 g/mol. Its IUPAC name is 4-[methyl-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]spiro[3,5,7,8,11-pentazatricyclo[7.4.0.02,7]trideca-1,3,5,8-tetraene-13,1'-cyclohexane]-10-one.

Molecular Properties

Compound Name4-[methyl-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]spiro[3,5,7,8,11-pentazatricyclo[7.4.0.02,7]trideca-1,3,5,8-tetraene-13,1'-cyclohexane]-10-one
PubChem CID163949193
Molecular FormulaC24H31N9O
Molecular Weight461.57 g/mol
Exact Mass461.27
IUPAC Name4-[methyl-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]spiro[3,5,7,8,11-pentazatricyclo[7.4.0.02,7]trideca-1,3,5,8-tetraene-13,1'-cyclohexane]-10-one
SMILESCN1CCN(c2ccc(N(C)c3ncn4nc5c(c4n3)C3(CCCCC3)CNC5=O)nc2)CC1
InChIInChI=1S/C24H31N9O/c1-30-10-12-32(13-11-30)17-6-7-18(25-14-17)31(2)23-27-16-33-21(28-23)19-20(29-33)22(34)26-15-24(19)8-4-3-5-9-24/h6-7,14,16H,3-5,8-13,15H2,1-2H3,(H,26,34)
InChIKeyRXUZHYXBEWQDLB-UHFFFAOYSA-N
XLogP1.98
TPSA94.79 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.57
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 4-[methyl-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]spiro[3,5,7,8,11-pentazatricyclo[7.4.0.02,7]trideca-1,3,5,8-tetraene-13,1'-cyclohexane]-10-one with MolForge

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Related Compounds

10-methylidene-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]spiro[3,5,7,8,11-pentazatricyclo[7.4.0.02,7]trideca-1,3,5,8-tetraene-13,1'-cyclohexane]-4-amine
CID 166686126
2-[(5-piperazin-1-yl-2-pyridinyl)amino]spiro[8,9-dihydro-[1,3,5]triazino[1,2-b]indazole-10,1'-cyclohexane]-7-one
CID 158904746
10-methyl-4-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]spiro[3,5,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene-13,1'-cyclohexane]-11-one
CID 138616238
4-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]spiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-3,5,8-triene-13,1'-cyclohexane]-10-one
CID 155818189
10-methylidene-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]spiro[3,5,8,9,11-pentazatricyclo[7.4.0.02,7]trideca-1,3,5,7-tetraene-13,1'-cyclohexane]-4-amine
CID 166686087
N-[5-(4-propan-2-ylpiperazin-1-yl)-2-pyridinyl]spiro[3,5,7,8,10,11-hexazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10-pentaene-13,1'-cyclohexane]-4-amine
CID 138616061
N,N-dimethyl-5-piperazin-1-ylpyridin-2-amine
CID 152925430
4-[[5-(4-propan-2-ylpiperazin-1-yl)-2-pyridinyl]amino]spiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2(7),4,8-triene-13,1'-cyclohexane]-10-one
CID 146605432
4-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]spiro[1,3,5,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-14,1'-cyclohexane]-8-one
CID 123476117
4-[[5-[4-(3,3-dimethylbutyl)piperazin-1-yl]-2-pyridinyl]amino]spiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclohexane]-10-one
CID 145041166
5-(4-methylpiperazin-1-yl)-N-propan-2-ylpyridin-2-amine
CID 90810476
N,N-dimethyl-2-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-6,7-dihydro-5H-pyrrolo[3,2-d]pyrimidine-6-carboxamide
CID 175096890

Frequently Asked Questions

What is the IUPAC name of 4-[methyl-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]spiro[3,5,7,8,11-pentazatricyclo[7.4.0.02,7]trideca-1,3,5,8-tetraene-13,1'-cyclohexane]-10-one?
The IUPAC name of 4-[methyl-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]spiro[3,5,7,8,11-pentazatricyclo[7.4.0.02,7]trideca-1,3,5,8-tetraene-13,1'-cyclohexane]-10-one (CID 163949193) is 4-[methyl-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]spiro[3,5,7,8,11-pentazatricyclo[7.4.0.02,7]trideca-1,3,5,8-tetraene-13,1'-cyclohexane]-10-one.
What is the SMILES notation for 4-[methyl-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]spiro[3,5,7,8,11-pentazatricyclo[7.4.0.02,7]trideca-1,3,5,8-tetraene-13,1'-cyclohexane]-10-one?
The canonical SMILES for 4-[methyl-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]spiro[3,5,7,8,11-pentazatricyclo[7.4.0.02,7]trideca-1,3,5,8-tetraene-13,1'-cyclohexane]-10-one is CN1CCN(c2ccc(N(C)c3ncn4nc5c(c4n3)C3(CCCCC3)CNC5=O)nc2)CC1.
What is the InChIKey of 4-[methyl-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]spiro[3,5,7,8,11-pentazatricyclo[7.4.0.02,7]trideca-1,3,5,8-tetraene-13,1'-cyclohexane]-10-one?
The InChIKey is RXUZHYXBEWQDLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N9O/c1-30-10-12-32(13-11-30)17-6-7-18(25-14-17)31(2)23-27-16-33-21(28-23)19-20(29-33)22(34)26-15-24(19)8-4-3-5-9-24/h6-7,14,16H,3-5,8-13,15H2,1-2H3,(H,26,34).
What are the key properties of 4-[methyl-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]spiro[3,5,7,8,11-pentazatricyclo[7.4.0.02,7]trideca-1,3,5,8-tetraene-13,1'-cyclohexane]-10-one?
4-[methyl-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]spiro[3,5,7,8,11-pentazatricyclo[7.4.0.02,7]trideca-1,3,5,8-tetraene-13,1'-cyclohexane]-10-one has a molecular weight of 461.57 g/mol, XLogP of 1.98, 3 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[methyl-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]spiro[3,5,7,8,11-pentazatricyclo[7.4.0.02,7]trideca-1,3,5,8-tetraene-13,1'-cyclohexane]-10-one is sourced from PubChem (CID 163949193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).