5-[5-[4-(4-methylpiperazin-1-yl)phenyl]-9-thia-4-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,10-tetraen-10-yl]pyridin-2-amine

C25H25N5S — CID 159304584

IUPAC5-[5-[4-(4-methylpiperazin-1-yl)phenyl]-9-thia-4-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,10-tetraen-10-yl]pyridin-2-amine
SMILESCN1CCN(c2ccc(C3=NCC4=C3Cc3sc(-c5ccc(N)nc5)cc34)cc2)CC1
InChIInChI=1S/C25H25N5S/c1-29-8-10-30(11-9-29)18-5-2-16(3-6-18)25-20-13-23-19(21(20)15-28-25)12-22(31-23)17-4-7-24(26)27-14-17/h2-7,12,14H,8-11,13,15H2,1H3,(H2,26,27)
InChIKeyVXWLNVOEJCMBGC-UHFFFAOYSA-N
MW427.58 g/mol
LogP3.96
Rot. Bonds3

About 5-[5-[4-(4-methylpiperazin-1-yl)phenyl]-9-thia-4-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,10-tetraen-10-yl]pyridin-2-amine

5-[5-[4-(4-methylpiperazin-1-yl)phenyl]-9-thia-4-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,10-tetraen-10-yl]pyridin-2-amine (PubChem CID 159304584) has the molecular formula C25H25N5S and a molecular weight of 427.58 g/mol. Its IUPAC name is 5-[5-[4-(4-methylpiperazin-1-yl)phenyl]-9-thia-4-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,10-tetraen-10-yl]pyridin-2-amine.

Molecular Properties

Compound Name5-[5-[4-(4-methylpiperazin-1-yl)phenyl]-9-thia-4-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,10-tetraen-10-yl]pyridin-2-amine
PubChem CID159304584
Molecular FormulaC25H25N5S
Molecular Weight427.58 g/mol
Exact Mass427.18
IUPAC Name5-[5-[4-(4-methylpiperazin-1-yl)phenyl]-9-thia-4-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,10-tetraen-10-yl]pyridin-2-amine
SMILESCN1CCN(c2ccc(C3=NCC4=C3Cc3sc(-c5ccc(N)nc5)cc34)cc2)CC1
InChIInChI=1S/C25H25N5S/c1-29-8-10-30(11-9-29)18-5-2-16(3-6-18)25-20-13-23-19(21(20)15-28-25)12-22(31-23)17-4-7-24(26)27-14-17/h2-7,12,14H,8-11,13,15H2,1H3,(H2,26,27)
InChIKeyVXWLNVOEJCMBGC-UHFFFAOYSA-N
XLogP3.96
TPSA57.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.58
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 5-[5-[4-(4-methylpiperazin-1-yl)phenyl]-9-thia-4-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,10-tetraen-10-yl]pyridin-2-amine with MolForge

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Related Compounds

5-[5-[4-(4-methylpiperazin-1-yl)phenyl]-9-thia-3,4-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,10-tetraen-10-yl]pyridin-2-amine
CID 71815379
5-methyl-3-[4-(4-methylpiperazin-1-yl)phenyl]-7H-pyrrolo[3,4-b]pyridine
CID 147294549
5-[4-(4-methylpiperazin-1-yl)phenyl]-10-pyridin-3-yl-9-thia-3,4-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,10-tetraene;hydrochloride
CID 71815380
5-[4-(4-chlorophenyl)piperazin-1-yl]pyridin-2-amine
CID 43318150
5-[2-amino-5-[4-(4-methylpiperazin-1-yl)phenyl]-3-pyridinyl]isoindole-1,3-dione
CID 166093249
2-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine
CID 70794404
6-[2-amino-5-[4-(4-methylpiperazin-1-yl)phenyl]-3-pyridinyl]-7-chloro-3,4-dihydro-2H-isoquinolin-1-one
CID 166093133
6-[2-amino-5-[4-(4-methylpiperazin-1-yl)phenyl]-3-pyridinyl]-8-chloro-3,4-dihydro-2H-isoquinolin-1-one
CID 166093340
1-[4-(2,6-dichlorophenyl)phenyl]-4-methylpiperazine
CID 174765758
5-(5-morpholin-4-yl-2-pyridinyl)pyridin-2-amine
CID 172791169
[3-[6-[4-(4-methylpiperazin-1-yl)phenyl]furo[3,2-b]pyridin-3-yl]phenyl]methanamine
CID 171471594
3-bromo-2-chloro-5-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridine
CID 146272522

Frequently Asked Questions

What is the IUPAC name of 5-[5-[4-(4-methylpiperazin-1-yl)phenyl]-9-thia-4-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,10-tetraen-10-yl]pyridin-2-amine?
The IUPAC name of 5-[5-[4-(4-methylpiperazin-1-yl)phenyl]-9-thia-4-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,10-tetraen-10-yl]pyridin-2-amine (CID 159304584) is 5-[5-[4-(4-methylpiperazin-1-yl)phenyl]-9-thia-4-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,10-tetraen-10-yl]pyridin-2-amine.
What is the SMILES notation for 5-[5-[4-(4-methylpiperazin-1-yl)phenyl]-9-thia-4-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,10-tetraen-10-yl]pyridin-2-amine?
The canonical SMILES for 5-[5-[4-(4-methylpiperazin-1-yl)phenyl]-9-thia-4-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,10-tetraen-10-yl]pyridin-2-amine is CN1CCN(c2ccc(C3=NCC4=C3Cc3sc(-c5ccc(N)nc5)cc34)cc2)CC1.
What is the InChIKey of 5-[5-[4-(4-methylpiperazin-1-yl)phenyl]-9-thia-4-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,10-tetraen-10-yl]pyridin-2-amine?
The InChIKey is VXWLNVOEJCMBGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N5S/c1-29-8-10-30(11-9-29)18-5-2-16(3-6-18)25-20-13-23-19(21(20)15-28-25)12-22(31-23)17-4-7-24(26)27-14-17/h2-7,12,14H,8-11,13,15H2,1H3,(H2,26,27).
What are the key properties of 5-[5-[4-(4-methylpiperazin-1-yl)phenyl]-9-thia-4-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,10-tetraen-10-yl]pyridin-2-amine?
5-[5-[4-(4-methylpiperazin-1-yl)phenyl]-9-thia-4-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,10-tetraen-10-yl]pyridin-2-amine has a molecular weight of 427.58 g/mol, XLogP of 3.96, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[4-(4-methylpiperazin-1-yl)phenyl]-9-thia-4-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,10-tetraen-10-yl]pyridin-2-amine is sourced from PubChem (CID 159304584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).