2-[2-[4-[[12-[(4-morpholin-4-ylcyclohexyl)amino]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-10-yl]amino]pyrazol-1-yl]ethoxy]ethanol

C26H37N7O3S — CID 90287236

IUPAC2-[2-[4-[[12-[(4-morpholin-4-ylcyclohexyl)amino]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-10-yl]amino]pyrazol-1-yl]ethoxy]ethanol
SMILESOCCOCCn1cc(Nc2nc(NC3CCC(N4CCOCC4)CC3)c3c4c(sc3n2)CCC4)cn1
InChIInChI=1S/C26H37N7O3S/c34-11-15-36-14-10-33-17-19(16-27-33)29-26-30-24(23-21-2-1-3-22(21)37-25(23)31-26)28-18-4-6-20(7-5-18)32-8-12-35-13-9-32/h16-18,20,34H,1-15H2,(H2,28,29,30,31)
InChIKeyRCKNQVPSTCABJV-UHFFFAOYSA-N
MW527.70 g/mol
LogP3.18
Rot. Bonds10

About 2-[2-[4-[[12-[(4-morpholin-4-ylcyclohexyl)amino]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-10-yl]amino]pyrazol-1-yl]ethoxy]ethanol

2-[2-[4-[[12-[(4-morpholin-4-ylcyclohexyl)amino]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-10-yl]amino]pyrazol-1-yl]ethoxy]ethanol (PubChem CID 90287236) has the molecular formula C26H37N7O3S and a molecular weight of 527.70 g/mol. Its IUPAC name is 2-[2-[4-[[12-[(4-morpholin-4-ylcyclohexyl)amino]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-10-yl]amino]pyrazol-1-yl]ethoxy]ethanol.

Molecular Properties

Compound Name2-[2-[4-[[12-[(4-morpholin-4-ylcyclohexyl)amino]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-10-yl]amino]pyrazol-1-yl]ethoxy]ethanol
PubChem CID90287236
Molecular FormulaC26H37N7O3S
Molecular Weight527.70 g/mol
Exact Mass527.27
IUPAC Name2-[2-[4-[[12-[(4-morpholin-4-ylcyclohexyl)amino]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-10-yl]amino]pyrazol-1-yl]ethoxy]ethanol
SMILESOCCOCCn1cc(Nc2nc(NC3CCC(N4CCOCC4)CC3)c3c4c(sc3n2)CCC4)cn1
InChIInChI=1S/C26H37N7O3S/c34-11-15-36-14-10-33-17-19(16-27-33)29-26-30-24(23-21-2-1-3-22(21)37-25(23)31-26)28-18-4-6-20(7-5-18)32-8-12-35-13-9-32/h16-18,20,34H,1-15H2,(H2,28,29,30,31)
InChIKeyRCKNQVPSTCABJV-UHFFFAOYSA-N
XLogP3.18
TPSA109.59 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.70
LogP ≤ 53.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-[2-[4-[[12-[(4-morpholin-4-ylcyclohexyl)amino]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-10-yl]amino]pyrazol-1-yl]ethoxy]ethanol with MolForge

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Launch Full Analysis

Related Compounds

12-N-(4-morpholin-4-ylcyclohexyl)-10-N-(1H-pyrazol-4-yl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene-10,12-diamine
CID 90287206
2-[2-[4-[[6-bromo-4-[(4-morpholin-4-ylcyclohexyl)amino]quinazolin-2-yl]amino]pyrazol-1-yl]ethoxy]ethanol
CID 118475366
2-N-(1H-imidazol-2-yl)-4-N-(4-morpholin-4-ylcyclohexyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-2,4-diamine
CID 90271810
12-(4-morpholin-4-ylcyclohexyl)oxy-N-[1-(oxan-4-yl)pyrazol-4-yl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-10-amine
CID 86342648
tert-butyl N-[2-[2-[2-[4-[[1-methyl-7-[(4-morpholin-4-ylcyclohexyl)amino]pyrazolo[4,5-d]pyrimidin-5-yl]amino]pyrazol-1-yl]ethoxy]ethoxy]ethyl]carbamate
CID 138694630
3-N-(4-morpholin-4-ylcyclohexyl)-5-N-(1,2-thiazol-4-yl)-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene-3,5-diamine
CID 90275893
12-(4-morpholin-4-ylcyclohexyl)oxy-N-phenyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-10-amine
CID 86344702
2-[4-[(10-pyridin-3-yl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)amino]pyrazol-1-yl]ethanol
CID 133272549
[(3S)-12-[(4-morpholin-4-ylcyclohexyl)amino]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]methanol
CID 86695264
N-cyclopropyl-2-(morpholin-4-ium-4-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 2442359
1-methyl-7-N-(4-morpholin-4-ylcyclohexyl)-5-N-(1-pentan-2-ylpyrazol-4-yl)pyrazolo[4,5-d]pyrimidine-5,7-diamine
CID 142616247
2-[4-[[4-(cyclohexylamino)thieno[3,2-d]pyrimidin-2-yl]amino]pyrazol-1-yl]ethanol
CID 155348465

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-[[12-[(4-morpholin-4-ylcyclohexyl)amino]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-10-yl]amino]pyrazol-1-yl]ethoxy]ethanol?
The IUPAC name of 2-[2-[4-[[12-[(4-morpholin-4-ylcyclohexyl)amino]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-10-yl]amino]pyrazol-1-yl]ethoxy]ethanol (CID 90287236) is 2-[2-[4-[[12-[(4-morpholin-4-ylcyclohexyl)amino]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-10-yl]amino]pyrazol-1-yl]ethoxy]ethanol.
What is the SMILES notation for 2-[2-[4-[[12-[(4-morpholin-4-ylcyclohexyl)amino]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-10-yl]amino]pyrazol-1-yl]ethoxy]ethanol?
The canonical SMILES for 2-[2-[4-[[12-[(4-morpholin-4-ylcyclohexyl)amino]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-10-yl]amino]pyrazol-1-yl]ethoxy]ethanol is OCCOCCn1cc(Nc2nc(NC3CCC(N4CCOCC4)CC3)c3c4c(sc3n2)CCC4)cn1.
What is the InChIKey of 2-[2-[4-[[12-[(4-morpholin-4-ylcyclohexyl)amino]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-10-yl]amino]pyrazol-1-yl]ethoxy]ethanol?
The InChIKey is RCKNQVPSTCABJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H37N7O3S/c34-11-15-36-14-10-33-17-19(16-27-33)29-26-30-24(23-21-2-1-3-22(21)37-25(23)31-26)28-18-4-6-20(7-5-18)32-8-12-35-13-9-32/h16-18,20,34H,1-15H2,(H2,28,29,30,31).
What are the key properties of 2-[2-[4-[[12-[(4-morpholin-4-ylcyclohexyl)amino]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-10-yl]amino]pyrazol-1-yl]ethoxy]ethanol?
2-[2-[4-[[12-[(4-morpholin-4-ylcyclohexyl)amino]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-10-yl]amino]pyrazol-1-yl]ethoxy]ethanol has a molecular weight of 527.70 g/mol, XLogP of 3.18, 10 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-[[12-[(4-morpholin-4-ylcyclohexyl)amino]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-10-yl]amino]pyrazol-1-yl]ethoxy]ethanol is sourced from PubChem (CID 90287236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).