6-[4-[(2R)-2-(methoxymethyl)-4-methylpiperazin-1-yl]anilino]-17-(1,3-thiazol-2-yl)-1,5,7,9,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-3,5,7,9,11,13,15-heptaen-2-one

C28H27N9O2S — CID 67608454

About 6-[4-[(2R)-2-(methoxymethyl)-4-methylpiperazin-1-yl]anilino]-17-(1,3-thiazol-2-yl)-1,5,7,9,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-3,5,7,9,11,13,15-heptaen-2-one

6-[4-[(2R)-2-(methoxymethyl)-4-methylpiperazin-1-yl]anilino]-17-(1,3-thiazol-2-yl)-1,5,7,9,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-3,5,7,9,11,13,15-heptaen-2-one (PubChem CID 67608454) has the molecular formula C28H27N9O2S and a molecular weight of 553.65 g/mol. Its IUPAC name is 6-[4-[(2R)-2-(methoxymethyl)-4-methylpiperazin-1-yl]anilino]-17-(1,3-thiazol-2-yl)-1,5,7,9,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-3,5,7,9,11,13,15-heptaen-2-one.

Molecular Properties

• Compound Name: 6-[4-[(2R)-2-(methoxymethyl)-4-methylpiperazin-1-yl]anilino]-17-(1,3-thiazol-2-yl)-1,5,7,9,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-3,5,7,9,11,13,15-heptaen-2-one
• PubChem CID: 67608454
• Molecular Formula: C28H27N9O2S
• Molecular Weight: 553.65 g/mol
• Exact Mass: 553.20
• IUPAC Name: 6-[4-[(2R)-2-(methoxymethyl)-4-methylpiperazin-1-yl]anilino]-17-(1,3-thiazol-2-yl)-1,5,7,9,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-3,5,7,9,11,13,15-heptaen-2-one
• SMILES: COC[C@H]1CN(C)CCN1c1ccc(Nc2ncc3c(=O)n4c(nc3n2)c2ccccc2n4-c2nccs2)cc1
• InChI: InChI=1S/C28H27N9O2S/c1-34-12-13-35(20(16-34)17-39-2)19-9-7-18(8-10-19)31-27-30-15-22-24(33-27)32-25-21-5-3-4-6-23(21)36(37(25)26(22)38)28-29-11-14-40-28/h3-11,14-15,20H,12-13,16-17H2,1-2H3,(H,30,31,33)/t20-/m1/s1
• InChIKey: BJOVLCVRADMLQO-HXUWFJFHSA-N
• XLogP: 3.55
• TPSA: 105.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.65
LogP ≤ 5	3.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 6-[4-[(2R)-2-(methoxymethyl)-4-methylpiperazin-1-yl]anilino]-17-(1,3-thiazol-2-yl)-1,5,7,9,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-3,5,7,9,11,13,15-heptaen-2-one?

The IUPAC name of 6-[4-[(2R)-2-(methoxymethyl)-4-methylpiperazin-1-yl]anilino]-17-(1,3-thiazol-2-yl)-1,5,7,9,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-3,5,7,9,11,13,15-heptaen-2-one (CID 67608454) is 6-[4-[(2R)-2-(methoxymethyl)-4-methylpiperazin-1-yl]anilino]-17-(1,3-thiazol-2-yl)-1,5,7,9,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-3,5,7,9,11,13,15-heptaen-2-one.

What is the SMILES notation for 6-[4-[(2R)-2-(methoxymethyl)-4-methylpiperazin-1-yl]anilino]-17-(1,3-thiazol-2-yl)-1,5,7,9,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-3,5,7,9,11,13,15-heptaen-2-one?

The canonical SMILES for 6-[4-[(2R)-2-(methoxymethyl)-4-methylpiperazin-1-yl]anilino]-17-(1,3-thiazol-2-yl)-1,5,7,9,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-3,5,7,9,11,13,15-heptaen-2-one is COC[C@H]1CN(C)CCN1c1ccc(Nc2ncc3c(=O)n4c(nc3n2)c2ccccc2n4-c2nccs2)cc1.

What is the InChIKey of 6-[4-[(2R)-2-(methoxymethyl)-4-methylpiperazin-1-yl]anilino]-17-(1,3-thiazol-2-yl)-1,5,7,9,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-3,5,7,9,11,13,15-heptaen-2-one?

The InChIKey is BJOVLCVRADMLQO-HXUWFJFHSA-N. The full InChI is InChI=1S/C28H27N9O2S/c1-34-12-13-35(20(16-34)17-39-2)19-9-7-18(8-10-19)31-27-30-15-22-24(33-27)32-25-21-5-3-4-6-23(21)36(37(25)26(22)38)28-29-11-14-40-28/h3-11,14-15,20H,12-13,16-17H2,1-2H3,(H,30,31,33)/t20-/m1/s1.

What are the key properties of 6-[4-[(2R)-2-(methoxymethyl)-4-methylpiperazin-1-yl]anilino]-17-(1,3-thiazol-2-yl)-1,5,7,9,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-3,5,7,9,11,13,15-heptaen-2-one?

6-[4-[(2R)-2-(methoxymethyl)-4-methylpiperazin-1-yl]anilino]-17-(1,3-thiazol-2-yl)-1,5,7,9,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-3,5,7,9,11,13,15-heptaen-2-one has a molecular weight of 553.65 g/mol, XLogP of 3.55, 6 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-[(2R)-2-(methoxymethyl)-4-methylpiperazin-1-yl]anilino]-17-(1,3-thiazol-2-yl)-1,5,7,9,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-3,5,7,9,11,13,15-heptaen-2-one is sourced from PubChem (CID 67608454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).