5-[[6-chloro-2-[(3R)-1-methylpyrrolidin-3-yl]oxypyrimidin-4-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

C24H24ClN7O2S — CID 118937042

About 5-[[6-chloro-2-[(3R)-1-methylpyrrolidin-3-yl]oxypyrimidin-4-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

5-[[6-chloro-2-[(3R)-1-methylpyrrolidin-3-yl]oxypyrimidin-4-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 118937042) has the molecular formula C24H24ClN7O2S and a molecular weight of 510.02 g/mol. Its IUPAC name is 5-[[6-chloro-2-[(3R)-1-methylpyrrolidin-3-yl]oxypyrimidin-4-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: 5-[[6-chloro-2-[(3R)-1-methylpyrrolidin-3-yl]oxypyrimidin-4-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: 118937042
• Molecular Formula: C24H24ClN7O2S
• Molecular Weight: 510.02 g/mol
• Exact Mass: 509.14
• IUPAC Name: 5-[[6-chloro-2-[(3R)-1-methylpyrrolidin-3-yl]oxypyrimidin-4-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
• SMILES: CC1CNc2c(sc3ccc4nc(Nc5cc(Cl)nc(O[C@@H]6CCN(C)C6)n5)ccc4c23)C(=O)N1
• InChI: InChI=1S/C24H24ClN7O2S/c1-12-10-26-21-20-14-3-6-18(28-15(14)4-5-16(20)35-22(21)23(33)27-12)30-19-9-17(25)29-24(31-19)34-13-7-8-32(2)11-13/h3-6,9,12-13,26H,7-8,10-11H2,1-2H3,(H,27,33)(H,28,29,30,31)/t12?,13-/m1/s1
• InChIKey: XPDGEIMRHLXWBJ-ZGTCLIOFSA-N
• XLogP: 4.26
• TPSA: 104.30 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.02
LogP ≤ 5	4.26
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 5-[[6-chloro-2-[(3R)-1-methylpyrrolidin-3-yl]oxypyrimidin-4-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 5-[[6-chloro-2-[(3R)-1-methylpyrrolidin-3-yl]oxypyrimidin-4-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 118937042) is 5-[[6-chloro-2-[(3R)-1-methylpyrrolidin-3-yl]oxypyrimidin-4-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 5-[[6-chloro-2-[(3R)-1-methylpyrrolidin-3-yl]oxypyrimidin-4-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 5-[[6-chloro-2-[(3R)-1-methylpyrrolidin-3-yl]oxypyrimidin-4-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 CC1CNc2c(sc3ccc4nc(Nc5cc(Cl)nc(O[C@@H]6CCN(C)C6)n5)ccc4c23)C(=O)N1.

What is the InChIKey of 5-[[6-chloro-2-[(3R)-1-methylpyrrolidin-3-yl]oxypyrimidin-4-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 XPDGEIMRHLXWBJ-ZGTCLIOFSA-N. The full InChI is InChI=1S/C24H24ClN7O2S/c1-12-10-26-21-20-14-3-6-18(28-15(14)4-5-16(20)35-22(21)23(33)27-12)30-19-9-17(25)29-24(31-19)34-13-7-8-32(2)11-13/h3-6,9,12-13,26H,7-8,10-11H2,1-2H3,(H,27,33)(H,28,29,30,31)/t12?,13-/m1/s1.

What are the key properties of 5-[[6-chloro-2-[(3R)-1-methylpyrrolidin-3-yl]oxypyrimidin-4-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?

5-[[6-chloro-2-[(3R)-1-methylpyrrolidin-3-yl]oxypyrimidin-4-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 510.02 g/mol, XLogP of 4.26, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[6-chloro-2-[(3R)-1-methylpyrrolidin-3-yl]oxypyrimidin-4-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 118937042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).