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

C26H36N8O — CID 170081621

IUPAC13-[[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
SMILESOC1NCCCCCCn2c1cc1cnc(Nc3ccc(N4CCN(C5CCC5)CC4)cn3)nc12
InChIInChI=1S/C26H36N8O/c35-25-22-16-19-17-29-26(31-24(19)34(22)11-4-2-1-3-10-27-25)30-23-9-8-21(18-28-23)33-14-12-32(13-15-33)20-6-5-7-20/h8-9,16-18,20,25,27,35H,1-7,10-15H2,(H,28,29,30,31)
InChIKeyHXHVFSSTYLQBEF-UHFFFAOYSA-N
MW476.63 g/mol
LogP3.40
Rot. Bonds4

About 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

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 (PubChem CID 170081621) has the molecular formula C26H36N8O and a molecular weight of 476.63 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name13-[[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
PubChem CID170081621
Molecular FormulaC26H36N8O
Molecular Weight476.63 g/mol
Exact Mass476.30
IUPAC Name13-[[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
SMILESOC1NCCCCCCn2c1cc1cnc(Nc3ccc(N4CCN(C5CCC5)CC4)cn3)nc12
InChIInChI=1S/C26H36N8O/c35-25-22-16-19-17-29-26(31-24(19)34(22)11-4-2-1-3-10-27-25)30-23-9-8-21(18-28-23)33-14-12-32(13-15-33)20-6-5-7-20/h8-9,16-18,20,25,27,35H,1-7,10-15H2,(H,28,29,30,31)
InChIKeyHXHVFSSTYLQBEF-UHFFFAOYSA-N
XLogP3.40
TPSA94.37 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.63
LogP ≤ 53.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 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 with MolForge

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Related Compounds

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
7-cyclopentyl-2-[[5-(4-cyclopentylpiperazin-1-yl)-2-pyridinyl]amino]pyrrolo[2,3-d]pyrimidine-6-carboxylic acid
CID 142764115
8-cyclopentyl-6-(hydroxymethyl)-2-[(5-pyrrolidin-1-yl-2-pyridinyl)amino]pyrido[2,3-d]pyrimidin-7-one
CID 22329821
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
7-cyclopentyl-2-[[5-[4-(pyrrolidine-1-carbonyl)piperazin-1-yl]-2-pyridinyl]amino]pyrrolo[2,3-d]pyrimidine-6-carboxylic acid
CID 142764100
N-[5-[4-(azetidin-3-yl)piperazin-1-yl]-2-pyridinyl]-7-cyclopentyl-6-methylpyrrolo[2,3-d]pyrimidin-2-amine;N,N-dimethylformamide;ethane
CID 178005496
2-[[5-(azetidin-1-yl)-2-pyridinyl]amino]-8-cyclopentyl-6-ethylpyrido[2,3-d]pyrimidin-7-one
CID 22329937
7-cyclopentyl-N,N-dimethyl-2-[[5-(3-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrrolo[2,3-d]pyrimidine-6-carboxamide
CID 44818402
7-cyclopentyl-2-[[5-[4-(3-hydroxypropyl)piperazin-1-yl]-2-pyridinyl]amino]pyrrolo[2,3-d]pyrimidine-6-carboxylic acid;N-methylmethanamine
CID 175224022
(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-[4-(2-cyclohexylacetyl)piperazin-1-yl]-2-pyridinyl]amino]-7-cyclopentylpyrrolo[2,3-d]pyrimidine-6-carboxylic acid;N-methylmethanamine
CID 175224021
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is OC1NCCCCCCn2c1cc1cnc(Nc3ccc(N4CCN(C5CCC5)CC4)cn3)nc12.
What is the InChIKey of 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?
The InChIKey is HXHVFSSTYLQBEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36N8O/c35-25-22-16-19-17-29-26(31-24(19)34(22)11-4-2-1-3-10-27-25)30-23-9-8-21(18-28-23)33-14-12-32(13-15-33)20-6-5-7-20/h8-9,16-18,20,25,27,35H,1-7,10-15H2,(H,28,29,30,31).
What are the key properties of 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?
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 has a molecular weight of 476.63 g/mol, XLogP of 3.40, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 170081621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).