(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

C22H28N8O — CID 69087599

IUPAC(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
SMILESCCC(C)[C@H]1CNC(=O)c2cc3cnc(Nc4ccc(N5CCNCC5)cn4)nc3n21
InChIInChI=1S/C22H28N8O/c1-3-14(2)18-13-25-21(31)17-10-15-11-26-22(28-20(15)30(17)18)27-19-5-4-16(12-24-19)29-8-6-23-7-9-29/h4-5,10-12,14,18,23H,3,6-9,13H2,1-2H3,(H,25,31)(H,24,26,27,28)/t14?,18-/m1/s1
InChIKeySFMDSWSSZRIVDJ-XPKAQORNSA-N
MW420.52 g/mol
LogP2.31
Rot. Bonds5

About (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

(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 (PubChem CID 69087599) has the molecular formula C22H28N8O and a molecular weight of 420.52 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID69087599
Molecular FormulaC22H28N8O
Molecular Weight420.52 g/mol
Exact Mass420.24
IUPAC Name(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
SMILESCCC(C)[C@H]1CNC(=O)c2cc3cnc(Nc4ccc(N5CCNCC5)cn4)nc3n21
InChIInChI=1S/C22H28N8O/c1-3-14(2)18-13-25-21(31)17-10-15-11-26-22(28-20(15)30(17)18)27-19-5-4-16(12-24-19)29-8-6-23-7-9-29/h4-5,10-12,14,18,23H,3,6-9,13H2,1-2H3,(H,25,31)(H,24,26,27,28)/t14?,18-/m1/s1
InChIKeySFMDSWSSZRIVDJ-XPKAQORNSA-N
XLogP2.31
TPSA100.00 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.52
LogP ≤ 52.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze (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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(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)-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
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
(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
8-cyclopentyl-6-(2-methylpropoxy)-2-[(5-piperazin-1-yl-2-pyridinyl)amino]pyrido[2,3-d]pyrimidin-7-one;hydrochloride
CID 10152333
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
ethyl 8-cyclopentyl-7-oxo-2-[(5-piperazin-1-yl-2-pyridinyl)amino]pyrido[2,3-d]pyrimidine-6-carboxylate;hydrochloride
CID 10128284
1-[7-cyclopentyl-2-[(5-piperazin-1-yl-2-pyridinyl)amino]pyrrolo[2,3-d]pyrimidin-6-yl]-3,3,3-trideuteriopropan-1-one
CID 147255708
4-[(5-piperazin-1-yl-2-pyridinyl)amino]spiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,4'-oxane]-10-one;2-[[5-(4-propan-2-ylpiperazin-1-yl)-2-pyridinyl]amino]spiro[7,8-dihydropyrimido[5,4-b]indolizine-9,4'-oxane]-6-one
CID 159515798
(E)-1-[7-cyclopentyl-2-[(5-piperazin-1-yl-2-pyridinyl)amino]pyrrolo[2,3-d]pyrimidin-6-yl]-2-methylbut-2-en-1-one
CID 163734758
2-[[5-(azetidin-1-yl)-2-pyridinyl]amino]-8-cyclopentyl-6-ethylpyrido[2,3-d]pyrimidin-7-one
CID 22329937
(5E)-6-methyl-10-(2-methylpropyl)-2-[(5-piperazin-1-yl-2-pyridinyl)amino]-8,9,10,11-tetrahydropyrimido[4,5-e]azonin-7-one
CID 163893535

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCC(C)[C@H]1CNC(=O)c2cc3cnc(Nc4ccc(N5CCNCC5)cn4)nc3n21.
What is the InChIKey of (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?
The InChIKey is SFMDSWSSZRIVDJ-XPKAQORNSA-N. The full InChI is InChI=1S/C22H28N8O/c1-3-14(2)18-13-25-21(31)17-10-15-11-26-22(28-20(15)30(17)18)27-19-5-4-16(12-24-19)29-8-6-23-7-9-29/h4-5,10-12,14,18,23H,3,6-9,13H2,1-2H3,(H,25,31)(H,24,26,27,28)/t14?,18-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 420.52 g/mol, XLogP of 2.31, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 69087599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).