(E)-1-[12-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-7-thia-4,9,11-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-4-yl]-4-(dimethylamino)but-2-en-1-one

C26H25ClN6O2S — CID 58116992

IUPAC(E)-1-[12-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-7-thia-4,9,11-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-4-yl]-4-(dimethylamino)but-2-en-1-one
SMILESCN(C)C/C=C/C(=O)N1Cc2sc3ncnc(Nc4ccc(OCc5ccccn5)c(Cl)c4)c3c2C1
InChIInChI=1S/C26H25ClN6O2S/c1-32(2)11-5-7-23(34)33-13-19-22(14-33)36-26-24(19)25(29-16-30-26)31-17-8-9-21(20(27)12-17)35-15-18-6-3-4-10-28-18/h3-10,12,16H,11,13-15H2,1-2H3,(H,29,30,31)/b7-5+
InChIKeyFKHGTMQRLLWPJO-FNORWQNLSA-N
MW521.05 g/mol
LogP5.02
Rot. Bonds8

About (E)-1-[12-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-7-thia-4,9,11-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-4-yl]-4-(dimethylamino)but-2-en-1-one

(E)-1-[12-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-7-thia-4,9,11-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-4-yl]-4-(dimethylamino)but-2-en-1-one (PubChem CID 58116992) has the molecular formula C26H25ClN6O2S and a molecular weight of 521.05 g/mol. Its IUPAC name is (E)-1-[12-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-7-thia-4,9,11-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-4-yl]-4-(dimethylamino)but-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[12-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-7-thia-4,9,11-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-4-yl]-4-(dimethylamino)but-2-en-1-one
PubChem CID58116992
Molecular FormulaC26H25ClN6O2S
Molecular Weight521.05 g/mol
Exact Mass520.14
IUPAC Name(E)-1-[12-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-7-thia-4,9,11-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-4-yl]-4-(dimethylamino)but-2-en-1-one
SMILESCN(C)C/C=C/C(=O)N1Cc2sc3ncnc(Nc4ccc(OCc5ccccn5)c(Cl)c4)c3c2C1
InChIInChI=1S/C26H25ClN6O2S/c1-32(2)11-5-7-23(34)33-13-19-22(14-33)36-26-24(19)25(29-16-30-26)31-17-8-9-21(20(27)12-17)35-15-18-6-3-4-10-28-18/h3-10,12,16H,11,13-15H2,1-2H3,(H,29,30,31)/b7-5+
InChIKeyFKHGTMQRLLWPJO-FNORWQNLSA-N
XLogP5.02
TPSA83.48 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.05
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-1-[12-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-7-thia-4,9,11-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-4-yl]-4-(dimethylamino)but-2-en-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E)-1-[12-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-7-thia-4,9,11-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-4-yl]-4-(dimethylamino)but-2-en-1-one?
The IUPAC name of (E)-1-[12-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-7-thia-4,9,11-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-4-yl]-4-(dimethylamino)but-2-en-1-one (CID 58116992) is (E)-1-[12-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-7-thia-4,9,11-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-4-yl]-4-(dimethylamino)but-2-en-1-one.
What is the SMILES notation for (E)-1-[12-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-7-thia-4,9,11-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-4-yl]-4-(dimethylamino)but-2-en-1-one?
The canonical SMILES for (E)-1-[12-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-7-thia-4,9,11-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-4-yl]-4-(dimethylamino)but-2-en-1-one is CN(C)C/C=C/C(=O)N1Cc2sc3ncnc(Nc4ccc(OCc5ccccn5)c(Cl)c4)c3c2C1.
What is the InChIKey of (E)-1-[12-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-7-thia-4,9,11-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-4-yl]-4-(dimethylamino)but-2-en-1-one?
The InChIKey is FKHGTMQRLLWPJO-FNORWQNLSA-N. The full InChI is InChI=1S/C26H25ClN6O2S/c1-32(2)11-5-7-23(34)33-13-19-22(14-33)36-26-24(19)25(29-16-30-26)31-17-8-9-21(20(27)12-17)35-15-18-6-3-4-10-28-18/h3-10,12,16H,11,13-15H2,1-2H3,(H,29,30,31)/b7-5+.
What are the key properties of (E)-1-[12-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-7-thia-4,9,11-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-4-yl]-4-(dimethylamino)but-2-en-1-one?
(E)-1-[12-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-7-thia-4,9,11-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-4-yl]-4-(dimethylamino)but-2-en-1-one has a molecular weight of 521.05 g/mol, XLogP of 5.02, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[12-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-7-thia-4,9,11-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-4-yl]-4-(dimethylamino)but-2-en-1-one is sourced from PubChem (CID 58116992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).