5-methoxy-4-[[6-[(1'S,3R)-5-methoxy-2-oxospiro[1H-indole-3,2'-cyclopropane]-1'-yl]-1H-indazol-3-yl]amino]-6-morpholin-4-ylpyrimidine-2-carbonitrile

C28H26N8O4 — CID 166129151

About 5-methoxy-4-[[6-[(1'S,3R)-5-methoxy-2-oxospiro[1H-indole-3,2'-cyclopropane]-1'-yl]-1H-indazol-3-yl]amino]-6-morpholin-4-ylpyrimidine-2-carbonitrile

5-methoxy-4-[[6-[(1'S,3R)-5-methoxy-2-oxospiro[1H-indole-3,2'-cyclopropane]-1'-yl]-1H-indazol-3-yl]amino]-6-morpholin-4-ylpyrimidine-2-carbonitrile (PubChem CID 166129151) has the molecular formula C28H26N8O4 and a molecular weight of 538.57 g/mol. Its IUPAC name is 5-methoxy-4-[[6-[(1'S,3R)-5-methoxy-2-oxospiro[1H-indole-3,2'-cyclopropane]-1'-yl]-1H-indazol-3-yl]amino]-6-morpholin-4-ylpyrimidine-2-carbonitrile.

Molecular Properties

• Compound Name: 5-methoxy-4-[[6-[(1'S,3R)-5-methoxy-2-oxospiro[1H-indole-3,2'-cyclopropane]-1'-yl]-1H-indazol-3-yl]amino]-6-morpholin-4-ylpyrimidine-2-carbonitrile
• PubChem CID: 166129151
• Molecular Formula: C28H26N8O4
• Molecular Weight: 538.57 g/mol
• Exact Mass: 538.21
• IUPAC Name: 5-methoxy-4-[[6-[(1'S,3R)-5-methoxy-2-oxospiro[1H-indole-3,2'-cyclopropane]-1'-yl]-1H-indazol-3-yl]amino]-6-morpholin-4-ylpyrimidine-2-carbonitrile
• SMILES: COc1ccc2c(c1)[C@]1(C[C@H]1c1ccc3c(Nc4nc(C#N)nc(N5CCOCC5)c4OC)n[nH]c3c1)C(=O)N2
• InChI: InChI=1S/C28H26N8O4/c1-38-16-4-6-20-18(12-16)28(27(37)30-20)13-19(28)15-3-5-17-21(11-15)34-35-24(17)33-25-23(39-2)26(32-22(14-29)31-25)36-7-9-40-10-8-36/h3-6,11-12,19H,7-10,13H2,1-2H3,(H,30,37)(H2,31,32,33,34,35)/t19-,28-/m0/s1
• InChIKey: PSRLGAZAFLZIBW-VKGTZQKMSA-N
• XLogP: 3.20
• TPSA: 150.31 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.57
LogP ≤ 5	3.20
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 5-methoxy-4-[[6-[(1'S,3R)-5-methoxy-2-oxospiro[1H-indole-3,2'-cyclopropane]-1'-yl]-1H-indazol-3-yl]amino]-6-morpholin-4-ylpyrimidine-2-carbonitrile?

The IUPAC name of 5-methoxy-4-[[6-[(1'S,3R)-5-methoxy-2-oxospiro[1H-indole-3,2'-cyclopropane]-1'-yl]-1H-indazol-3-yl]amino]-6-morpholin-4-ylpyrimidine-2-carbonitrile (CID 166129151) is 5-methoxy-4-[[6-[(1'S,3R)-5-methoxy-2-oxospiro[1H-indole-3,2'-cyclopropane]-1'-yl]-1H-indazol-3-yl]amino]-6-morpholin-4-ylpyrimidine-2-carbonitrile.

What is the SMILES notation for 5-methoxy-4-[[6-[(1'S,3R)-5-methoxy-2-oxospiro[1H-indole-3,2'-cyclopropane]-1'-yl]-1H-indazol-3-yl]amino]-6-morpholin-4-ylpyrimidine-2-carbonitrile?

The canonical SMILES for 5-methoxy-4-[[6-[(1'S,3R)-5-methoxy-2-oxospiro[1H-indole-3,2'-cyclopropane]-1'-yl]-1H-indazol-3-yl]amino]-6-morpholin-4-ylpyrimidine-2-carbonitrile is COc1ccc2c(c1)[C@]1(C[C@H]1c1ccc3c(Nc4nc(C#N)nc(N5CCOCC5)c4OC)n[nH]c3c1)C(=O)N2.

What is the InChIKey of 5-methoxy-4-[[6-[(1'S,3R)-5-methoxy-2-oxospiro[1H-indole-3,2'-cyclopropane]-1'-yl]-1H-indazol-3-yl]amino]-6-morpholin-4-ylpyrimidine-2-carbonitrile?

The InChIKey is PSRLGAZAFLZIBW-VKGTZQKMSA-N. The full InChI is InChI=1S/C28H26N8O4/c1-38-16-4-6-20-18(12-16)28(27(37)30-20)13-19(28)15-3-5-17-21(11-15)34-35-24(17)33-25-23(39-2)26(32-22(14-29)31-25)36-7-9-40-10-8-36/h3-6,11-12,19H,7-10,13H2,1-2H3,(H,30,37)(H2,31,32,33,34,35)/t19-,28-/m0/s1.

What are the key properties of 5-methoxy-4-[[6-[(1'S,3R)-5-methoxy-2-oxospiro[1H-indole-3,2'-cyclopropane]-1'-yl]-1H-indazol-3-yl]amino]-6-morpholin-4-ylpyrimidine-2-carbonitrile?

5-methoxy-4-[[6-[(1'S,3R)-5-methoxy-2-oxospiro[1H-indole-3,2'-cyclopropane]-1'-yl]-1H-indazol-3-yl]amino]-6-morpholin-4-ylpyrimidine-2-carbonitrile has a molecular weight of 538.57 g/mol, XLogP of 3.20, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-methoxy-4-[[6-[(1'S,3R)-5-methoxy-2-oxospiro[1H-indole-3,2'-cyclopropane]-1'-yl]-1H-indazol-3-yl]amino]-6-morpholin-4-ylpyrimidine-2-carbonitrile is sourced from PubChem (CID 166129151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).