4-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-1,3,5,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-11-one

C20H26N8O — CID 118462048

IUPAC4-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-1,3,5,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-11-one
SMILESCN1CCN(c2ccc(Nc3ncc4c(n3)N3CCNC(=O)C3CC4)nc2)CC1
InChIInChI=1S/C20H26N8O/c1-26-8-10-27(11-9-26)15-3-5-17(22-13-15)24-20-23-12-14-2-4-16-19(29)21-6-7-28(16)18(14)25-20/h3,5,12-13,16H,2,4,6-11H2,1H3,(H,21,29)(H,22,23,24,25)
InChIKeyBOIQULYPALUTRL-UHFFFAOYSA-N
MW394.48 g/mol
LogP0.62
Rot. Bonds3

About 4-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-1,3,5,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-11-one

4-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-1,3,5,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-11-one (PubChem CID 118462048) has the molecular formula C20H26N8O and a molecular weight of 394.48 g/mol. Its IUPAC name is 4-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-1,3,5,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-11-one.

Molecular Properties

Compound Name4-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-1,3,5,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-11-one
PubChem CID118462048
Molecular FormulaC20H26N8O
Molecular Weight394.48 g/mol
Exact Mass394.22
IUPAC Name4-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-1,3,5,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-11-one
SMILESCN1CCN(c2ccc(Nc3ncc4c(n3)N3CCNC(=O)C3CC4)nc2)CC1
InChIInChI=1S/C20H26N8O/c1-26-8-10-27(11-9-26)15-3-5-17(22-13-15)24-20-23-12-14-2-4-16-19(29)21-6-7-28(16)18(14)25-20/h3,5,12-13,16H,2,4,6-11H2,1H3,(H,21,29)(H,22,23,24,25)
InChIKeyBOIQULYPALUTRL-UHFFFAOYSA-N
XLogP0.62
TPSA89.52 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.48
LogP ≤ 50.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 4-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-1,3,5,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-11-one with MolForge

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Related Compounds

Palbociclib
CID 5330286
Palbociclib hydrochloride
CID 11431660
8-cyclopropyl-2-{[5-(piperazin-1-yl)pyridin-2-yl]amino}-7H,8H-pyrido[2,3-d]pyrimidin-7-one
CID 5330260
Pyrido-[2,3-d]-pyrimidin-7-one 20
CID 5330262
8-cyclohexyl-2-{[5-(piperazin-1-yl)pyridin-2-yl]amino}-7H,8H-pyrido[2,3-d]pyrimidin-7-one
CID 5330263
8-cyclopentyl-6-fluoro-2-{[5-(piperazin-1-yl)pyridin-2-yl]amino}-7H,8H-pyrido[2,3-d]pyrimidin-7-one
CID 5330265
Pyrido-[2,3-d]-pyrimidin-7-one 23
CID 5330266
8-cyclopentyl-6-methyl-2-{[5-(piperazin-1-yl)pyridin-2-yl]amino}-7H,8H-pyrido[2,3-d]pyrimidin-7-one
CID 5330267
Pyrido-[2,3-d]-pyrimidin-7-one 25
CID 5330268
Pyrido-[2,3-d]-pyrimidin-7-one 33
CID 5330276
Pyrido[2,3-d]pyriMidin-7(8H)-one, 8-cyclopentyl-5-Methyl-2-[[5-(1-piperazinyl)-2-pyridinyl]aMino]-
CID 5330281
6-Bromo-8-cyclopentyl-5-methyl-2-(5-piperizin-1-yl-pyridin-2-ylamino)-8H-pyrido(2,3-d)pyrimidin-7-one Hydrochloride
CID 5330284

Frequently Asked Questions

What is the IUPAC name of 4-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-1,3,5,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-11-one?
The IUPAC name of 4-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-1,3,5,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-11-one (CID 118462048) is 4-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-1,3,5,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-11-one.
What is the SMILES notation for 4-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-1,3,5,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-11-one?
The canonical SMILES for 4-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-1,3,5,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-11-one is CN1CCN(c2ccc(Nc3ncc4c(n3)N3CCNC(=O)C3CC4)nc2)CC1.
What is the InChIKey of 4-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-1,3,5,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-11-one?
The InChIKey is BOIQULYPALUTRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N8O/c1-26-8-10-27(11-9-26)15-3-5-17(22-13-15)24-20-23-12-14-2-4-16-19(29)21-6-7-28(16)18(14)25-20/h3,5,12-13,16H,2,4,6-11H2,1H3,(H,21,29)(H,22,23,24,25).
What are the key properties of 4-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-1,3,5,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-11-one?
4-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-1,3,5,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-11-one has a molecular weight of 394.48 g/mol, XLogP of 0.62, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-1,3,5,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-11-one is sourced from PubChem (CID 118462048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).