6-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]-17-pyrimidin-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

C25H23N11O — CID 67890844

About 6-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]-17-pyrimidin-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-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]-17-pyrimidin-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 67890844) has the molecular formula C25H23N11O and a molecular weight of 493.54 g/mol. Its IUPAC name is 6-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]-17-pyrimidin-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-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]-17-pyrimidin-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: 67890844
• Molecular Formula: C25H23N11O
• Molecular Weight: 493.54 g/mol
• Exact Mass: 493.21
• IUPAC Name: 6-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]-17-pyrimidin-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: CN1CCC(n2cc(Nc3ncc4c(=O)n5c(nc4n3)c3ccccc3n5-c3ncccn3)cn2)CC1
• InChI: InChI=1S/C25H23N11O/c1-33-11-7-17(8-12-33)34-15-16(13-29-34)30-24-28-14-19-21(32-24)31-22-18-5-2-3-6-20(18)35(36(22)23(19)37)25-26-9-4-10-27-25/h2-6,9-10,13-15,17H,7-8,11-12H2,1H3,(H,28,30,32)
• InChIKey: XZDIYJXCCFXHOK-UHFFFAOYSA-N
• XLogP: 2.58
• TPSA: 123.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	493.54
LogP ≤ 5	2.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 6-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]-17-pyrimidin-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-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]-17-pyrimidin-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 67890844) is 6-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]-17-pyrimidin-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-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]-17-pyrimidin-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-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]-17-pyrimidin-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 CN1CCC(n2cc(Nc3ncc4c(=O)n5c(nc4n3)c3ccccc3n5-c3ncccn3)cn2)CC1.

What is the InChIKey of 6-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]-17-pyrimidin-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 XZDIYJXCCFXHOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N11O/c1-33-11-7-17(8-12-33)34-15-16(13-29-34)30-24-28-14-19-21(32-24)31-22-18-5-2-3-6-20(18)35(36(22)23(19)37)25-26-9-4-10-27-25/h2-6,9-10,13-15,17H,7-8,11-12H2,1H3,(H,28,30,32).

What are the key properties of 6-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]-17-pyrimidin-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-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]-17-pyrimidin-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 493.54 g/mol, XLogP of 2.58, 4 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]-17-pyrimidin-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 67890844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).