14-[[5-(3,5-dimethylpiperazin-1-yl)-2-pyridinyl]amino]-3,11,13,15-tetrazatricyclo[9.7.0.012,17]octadeca-1(18),12,14,16-tetraen-2-one

C25H34N8O — CID 126571441

IUPAC14-[[5-(3,5-dimethylpiperazin-1-yl)-2-pyridinyl]amino]-3,11,13,15-tetrazatricyclo[9.7.0.012,17]octadeca-1(18),12,14,16-tetraen-2-one
SMILESCC1CN(c2ccc(Nc3ncc4cc5n(c4n3)CCCCCCCNC5=O)nc2)CC(C)N1
InChIInChI=1S/C25H34N8O/c1-17-15-32(16-18(2)29-17)20-8-9-22(27-14-20)30-25-28-13-19-12-21-24(34)26-10-6-4-3-5-7-11-33(21)23(19)31-25/h8-9,12-14,17-18,29H,3-7,10-11,15-16H2,1-2H3,(H,26,34)(H,27,28,30,31)
InChIKeyQMGCMRWEJSMWOY-UHFFFAOYSA-N
MW462.60 g/mol
LogP3.45
Rot. Bonds3

About 14-[[5-(3,5-dimethylpiperazin-1-yl)-2-pyridinyl]amino]-3,11,13,15-tetrazatricyclo[9.7.0.012,17]octadeca-1(18),12,14,16-tetraen-2-one

14-[[5-(3,5-dimethylpiperazin-1-yl)-2-pyridinyl]amino]-3,11,13,15-tetrazatricyclo[9.7.0.012,17]octadeca-1(18),12,14,16-tetraen-2-one (PubChem CID 126571441) has the molecular formula C25H34N8O and a molecular weight of 462.60 g/mol. Its IUPAC name is 14-[[5-(3,5-dimethylpiperazin-1-yl)-2-pyridinyl]amino]-3,11,13,15-tetrazatricyclo[9.7.0.012,17]octadeca-1(18),12,14,16-tetraen-2-one.

Molecular Properties

Compound Name14-[[5-(3,5-dimethylpiperazin-1-yl)-2-pyridinyl]amino]-3,11,13,15-tetrazatricyclo[9.7.0.012,17]octadeca-1(18),12,14,16-tetraen-2-one
PubChem CID126571441
Molecular FormulaC25H34N8O
Molecular Weight462.60 g/mol
Exact Mass462.29
IUPAC Name14-[[5-(3,5-dimethylpiperazin-1-yl)-2-pyridinyl]amino]-3,11,13,15-tetrazatricyclo[9.7.0.012,17]octadeca-1(18),12,14,16-tetraen-2-one
SMILESCC1CN(c2ccc(Nc3ncc4cc5n(c4n3)CCCCCCCNC5=O)nc2)CC(C)N1
InChIInChI=1S/C25H34N8O/c1-17-15-32(16-18(2)29-17)20-8-9-22(27-14-20)30-25-28-13-19-12-21-24(34)26-10-6-4-3-5-7-11-33(21)23(19)31-25/h8-9,12-14,17-18,29H,3-7,10-11,15-16H2,1-2H3,(H,26,34)(H,27,28,30,31)
InChIKeyQMGCMRWEJSMWOY-UHFFFAOYSA-N
XLogP3.45
TPSA100.00 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.60
LogP ≤ 53.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 14-[[5-(3,5-dimethylpiperazin-1-yl)-2-pyridinyl]amino]-3,11,13,15-tetrazatricyclo[9.7.0.012,17]octadeca-1(18),12,14,16-tetraen-2-one with MolForge

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Launch Full Analysis

Related Compounds

8-cyclopentyl-2-[[5-(3,5-dimethylpiperazin-1-yl)-2-pyridinyl]amino]-6-ethylpyrido[2,3-d]pyrimidin-7-one
CID 22329819
(13R)-13-butan-2-yl-4-[(5-piperazin-1-yl-2-pyridinyl)amino]-1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraen-10-one
CID 86303150
(13S)-13-butan-2-yl-4-[(5-piperazin-1-yl-2-pyridinyl)amino]-1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraen-10-one
CID 69087599
13-[[5-[4-(cyclopropylmethyl)-3,5-dimethylpiperazin-1-yl]-2-pyridinyl]amino]-3,10,12,14-tetrazatricyclo[8.7.0.011,16]heptadeca-1(17),11,13,15-tetraen-2-ol
CID 135300903
4-[[5-[(3R)-3-methyl-4-propylpiperazin-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 144708289
(13S)-12-methyl-4-[(5-piperazin-1-yl-2-pyridinyl)amino]-13-propyl-1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraen-10-one
CID 121419915
(2S,6S)-14-[[5-(1,4-diazepan-1-yl)-2-pyridinyl]amino]-1,7,13,15-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-9,11,13,15-tetraen-8-one
CID 170078366
13-[[5-(4-cyclobutylpiperazin-1-yl)-2-pyridinyl]amino]-3,10,12,14-tetrazatricyclo[8.7.0.011,16]heptadeca-1(17),11,13,15-tetraen-2-ol
CID 170081621
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
4-[[5-(1,4-diazepan-1-yl)-2-pyridinyl]amino]-11-methyl-13-(2-methylpropyl)-1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraen-10-one
CID 170078335
7-cyclopentyl-N,N-dimethyl-2-[[5-(3-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrrolo[2,3-d]pyrimidine-6-carboxamide
CID 44818402
4-[[5-[4-[3-(diethylamino)pyrrolidin-1-yl]piperidin-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 86304865

Frequently Asked Questions

What is the IUPAC name of 14-[[5-(3,5-dimethylpiperazin-1-yl)-2-pyridinyl]amino]-3,11,13,15-tetrazatricyclo[9.7.0.012,17]octadeca-1(18),12,14,16-tetraen-2-one?
The IUPAC name of 14-[[5-(3,5-dimethylpiperazin-1-yl)-2-pyridinyl]amino]-3,11,13,15-tetrazatricyclo[9.7.0.012,17]octadeca-1(18),12,14,16-tetraen-2-one (CID 126571441) is 14-[[5-(3,5-dimethylpiperazin-1-yl)-2-pyridinyl]amino]-3,11,13,15-tetrazatricyclo[9.7.0.012,17]octadeca-1(18),12,14,16-tetraen-2-one.
What is the SMILES notation for 14-[[5-(3,5-dimethylpiperazin-1-yl)-2-pyridinyl]amino]-3,11,13,15-tetrazatricyclo[9.7.0.012,17]octadeca-1(18),12,14,16-tetraen-2-one?
The canonical SMILES for 14-[[5-(3,5-dimethylpiperazin-1-yl)-2-pyridinyl]amino]-3,11,13,15-tetrazatricyclo[9.7.0.012,17]octadeca-1(18),12,14,16-tetraen-2-one is CC1CN(c2ccc(Nc3ncc4cc5n(c4n3)CCCCCCCNC5=O)nc2)CC(C)N1.
What is the InChIKey of 14-[[5-(3,5-dimethylpiperazin-1-yl)-2-pyridinyl]amino]-3,11,13,15-tetrazatricyclo[9.7.0.012,17]octadeca-1(18),12,14,16-tetraen-2-one?
The InChIKey is QMGCMRWEJSMWOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N8O/c1-17-15-32(16-18(2)29-17)20-8-9-22(27-14-20)30-25-28-13-19-12-21-24(34)26-10-6-4-3-5-7-11-33(21)23(19)31-25/h8-9,12-14,17-18,29H,3-7,10-11,15-16H2,1-2H3,(H,26,34)(H,27,28,30,31).
What are the key properties of 14-[[5-(3,5-dimethylpiperazin-1-yl)-2-pyridinyl]amino]-3,11,13,15-tetrazatricyclo[9.7.0.012,17]octadeca-1(18),12,14,16-tetraen-2-one?
14-[[5-(3,5-dimethylpiperazin-1-yl)-2-pyridinyl]amino]-3,11,13,15-tetrazatricyclo[9.7.0.012,17]octadeca-1(18),12,14,16-tetraen-2-one has a molecular weight of 462.60 g/mol, XLogP of 3.45, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 14-[[5-(3,5-dimethylpiperazin-1-yl)-2-pyridinyl]amino]-3,11,13,15-tetrazatricyclo[9.7.0.012,17]octadeca-1(18),12,14,16-tetraen-2-one is sourced from PubChem (CID 126571441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).