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

C24H24N6S — CID 71815379

IUPAC5-[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
SMILESCN1CCN(c2ccc(-c3n[nH]c4c3Cc3sc(-c5ccc(N)nc5)cc3-4)cc2)CC1
InChIInChI=1S/C24H24N6S/c1-29-8-10-30(11-9-29)17-5-2-15(3-6-17)23-19-13-21-18(24(19)28-27-23)12-20(31-21)16-4-7-22(25)26-14-16/h2-7,12,14H,8-11,13H2,1H3,(H2,25,26)(H,27,28)
InChIKeyFNRKDZLFTYPIDO-UHFFFAOYSA-N
MW428.57 g/mol
LogP4.11
Rot. Bonds3

About 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

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 (PubChem CID 71815379) has the molecular formula C24H24N6S and a molecular weight of 428.57 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-[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
PubChem CID71815379
Molecular FormulaC24H24N6S
Molecular Weight428.57 g/mol
Exact Mass428.18
IUPAC Name5-[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
SMILESCN1CCN(c2ccc(-c3n[nH]c4c3Cc3sc(-c5ccc(N)nc5)cc3-4)cc2)CC1
InChIInChI=1S/C24H24N6S/c1-29-8-10-30(11-9-29)17-5-2-15(3-6-17)23-19-13-21-18(24(19)28-27-23)12-20(31-21)16-4-7-22(25)26-14-16/h2-7,12,14H,8-11,13H2,1H3,(H2,25,26)(H,27,28)
InChIKeyFNRKDZLFTYPIDO-UHFFFAOYSA-N
XLogP4.11
TPSA74.07 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.57
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CN1CCN(c2ccc(-c3n[nH]c4c3Cc3sc(-c5ccc(N)nc5)cc3-4)cc2)CC1.
What is the InChIKey of 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?
The InChIKey is FNRKDZLFTYPIDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N6S/c1-29-8-10-30(11-9-29)17-5-2-15(3-6-17)23-19-13-21-18(24(19)28-27-23)12-20(31-21)16-4-7-22(25)26-14-16/h2-7,12,14H,8-11,13H2,1H3,(H2,25,26)(H,27,28).
What are the key properties of 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?
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 has a molecular weight of 428.57 g/mol, XLogP of 4.11, 3 rotatable bonds, 2 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-3,4-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,10-tetraen-10-yl]pyridin-2-amine is sourced from PubChem (CID 71815379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).