(15R)-5-[[4-chloro-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]-15-methyl-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-13-one

C23H24ClN9OS — CID 118937037

IUPAC(15R)-5-[[4-chloro-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]-15-methyl-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-13-one
SMILESC[C@@H]1CNc2c(sc3ccc4nc(Nc5nc(Cl)nc(N6CCN(C)CC6)n5)ccc4c23)C(=O)N1
InChIInChI=1S/C23H24ClN9OS/c1-12-11-25-18-17-13-3-6-16(27-14(13)4-5-15(17)35-19(18)20(34)26-12)28-22-29-21(24)30-23(31-22)33-9-7-32(2)8-10-33/h3-6,12,25H,7-11H2,1-2H3,(H,26,34)(H,27,28,29,30,31)/t12-/m1/s1
InChIKeyKUPQUWQVPVAVKH-GFCCVEGCSA-N
MW510.03 g/mol
LogP3.33
Rot. Bonds3

About (15R)-5-[[4-chloro-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]-15-methyl-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-13-one

(15R)-5-[[4-chloro-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]-15-methyl-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-13-one (PubChem CID 118937037) has the molecular formula C23H24ClN9OS and a molecular weight of 510.03 g/mol. Its IUPAC name is (15R)-5-[[4-chloro-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]-15-methyl-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-13-one.

Molecular Properties

Compound Name(15R)-5-[[4-chloro-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]-15-methyl-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-13-one
PubChem CID118937037
Molecular FormulaC23H24ClN9OS
Molecular Weight510.03 g/mol
Exact Mass509.15
IUPAC Name(15R)-5-[[4-chloro-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]-15-methyl-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-13-one
SMILESC[C@@H]1CNc2c(sc3ccc4nc(Nc5nc(Cl)nc(N6CCN(C)CC6)n5)ccc4c23)C(=O)N1
InChIInChI=1S/C23H24ClN9OS/c1-12-11-25-18-17-13-3-6-16(27-14(13)4-5-15(17)35-19(18)20(34)26-12)28-22-29-21(24)30-23(31-22)33-9-7-32(2)8-10-33/h3-6,12,25H,7-11H2,1-2H3,(H,26,34)(H,27,28,29,30,31)/t12-/m1/s1
InChIKeyKUPQUWQVPVAVKH-GFCCVEGCSA-N
XLogP3.33
TPSA111.20 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.03
LogP ≤ 53.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze (15R)-5-[[4-chloro-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]-15-methyl-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-13-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (15R)-5-[[4-chloro-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]-15-methyl-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-13-one?
The IUPAC name of (15R)-5-[[4-chloro-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]-15-methyl-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-13-one (CID 118937037) is (15R)-5-[[4-chloro-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]-15-methyl-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-13-one.
What is the SMILES notation for (15R)-5-[[4-chloro-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]-15-methyl-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-13-one?
The canonical SMILES for (15R)-5-[[4-chloro-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]-15-methyl-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-13-one is C[C@@H]1CNc2c(sc3ccc4nc(Nc5nc(Cl)nc(N6CCN(C)CC6)n5)ccc4c23)C(=O)N1.
What is the InChIKey of (15R)-5-[[4-chloro-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]-15-methyl-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-13-one?
The InChIKey is KUPQUWQVPVAVKH-GFCCVEGCSA-N. The full InChI is InChI=1S/C23H24ClN9OS/c1-12-11-25-18-17-13-3-6-16(27-14(13)4-5-15(17)35-19(18)20(34)26-12)28-22-29-21(24)30-23(31-22)33-9-7-32(2)8-10-33/h3-6,12,25H,7-11H2,1-2H3,(H,26,34)(H,27,28,29,30,31)/t12-/m1/s1.
What are the key properties of (15R)-5-[[4-chloro-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]-15-methyl-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-13-one?
(15R)-5-[[4-chloro-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]-15-methyl-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-13-one has a molecular weight of 510.03 g/mol, XLogP of 3.33, 3 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (15R)-5-[[4-chloro-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]-15-methyl-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-13-one is sourced from PubChem (CID 118937037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).