6-[4-[(2R)-2-(hydroxymethyl)-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

C27H25N9O2S — CID 67606626

About 6-[4-[(2R)-2-(hydroxymethyl)-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-(hydroxymethyl)-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 67606626) has the molecular formula C27H25N9O2S and a molecular weight of 539.63 g/mol. Its IUPAC name is 6-[4-[(2R)-2-(hydroxymethyl)-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-(hydroxymethyl)-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: 67606626
• Molecular Formula: C27H25N9O2S
• Molecular Weight: 539.63 g/mol
• Exact Mass: 539.19
• IUPAC Name: 6-[4-[(2R)-2-(hydroxymethyl)-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: CN1CCN(c2ccc(Nc3ncc4c(=O)n5c(nc4n3)c3ccccc3n5-c3nccs3)cc2)[C@@H](CO)C1
• InChI: InChI=1S/C27H25N9O2S/c1-33-11-12-34(19(15-33)16-37)18-8-6-17(7-9-18)30-26-29-14-21-23(32-26)31-24-20-4-2-3-5-22(20)35(36(24)25(21)38)27-28-10-13-39-27/h2-10,13-14,19,37H,11-12,15-16H2,1H3,(H,29,30,32)/t19-/m1/s1
• InChIKey: HVDBVKBKKPMKDH-LJQANCHMSA-N
• XLogP: 2.89
• TPSA: 116.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.63
LogP ≤ 5	2.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 6-[4-[(2R)-2-(hydroxymethyl)-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-(hydroxymethyl)-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 67606626) is 6-[4-[(2R)-2-(hydroxymethyl)-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-(hydroxymethyl)-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-(hydroxymethyl)-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 CN1CCN(c2ccc(Nc3ncc4c(=O)n5c(nc4n3)c3ccccc3n5-c3nccs3)cc2)[C@@H](CO)C1.

What is the InChIKey of 6-[4-[(2R)-2-(hydroxymethyl)-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 HVDBVKBKKPMKDH-LJQANCHMSA-N. The full InChI is InChI=1S/C27H25N9O2S/c1-33-11-12-34(19(15-33)16-37)18-8-6-17(7-9-18)30-26-29-14-21-23(32-26)31-24-20-4-2-3-5-22(20)35(36(24)25(21)38)27-28-10-13-39-27/h2-10,13-14,19,37H,11-12,15-16H2,1H3,(H,29,30,32)/t19-/m1/s1.

What are the key properties of 6-[4-[(2R)-2-(hydroxymethyl)-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-(hydroxymethyl)-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 539.63 g/mol, XLogP of 2.89, 5 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-[(2R)-2-(hydroxymethyl)-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 67606626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).