6-[[5-(3,8-dioxa-1-azaspiro[4.5]dec-1-en-2-yl)-4-[[(1S)-2-hydroxy-1-phenylethyl]amino]pyrimidin-2-yl]amino]-2-ethyl-1-propan-2-ylindazol-3-one

C31H37N7O4 — CID 172740195

About 6-[[5-(3,8-dioxa-1-azaspiro[4.5]dec-1-en-2-yl)-4-[[(1S)-2-hydroxy-1-phenylethyl]amino]pyrimidin-2-yl]amino]-2-ethyl-1-propan-2-ylindazol-3-one

6-[[5-(3,8-dioxa-1-azaspiro[4.5]dec-1-en-2-yl)-4-[[(1S)-2-hydroxy-1-phenylethyl]amino]pyrimidin-2-yl]amino]-2-ethyl-1-propan-2-ylindazol-3-one (PubChem CID 172740195) has the molecular formula C31H37N7O4 and a molecular weight of 571.68 g/mol. Its IUPAC name is 6-[[5-(3,8-dioxa-1-azaspiro[4.5]dec-1-en-2-yl)-4-[[(1S)-2-hydroxy-1-phenylethyl]amino]pyrimidin-2-yl]amino]-2-ethyl-1-propan-2-ylindazol-3-one.

Molecular Properties

• Compound Name: 6-[[5-(3,8-dioxa-1-azaspiro[4.5]dec-1-en-2-yl)-4-[[(1S)-2-hydroxy-1-phenylethyl]amino]pyrimidin-2-yl]amino]-2-ethyl-1-propan-2-ylindazol-3-one
• PubChem CID: 172740195
• Molecular Formula: C31H37N7O4
• Molecular Weight: 571.68 g/mol
• Exact Mass: 571.29
• IUPAC Name: 6-[[5-(3,8-dioxa-1-azaspiro[4.5]dec-1-en-2-yl)-4-[[(1S)-2-hydroxy-1-phenylethyl]amino]pyrimidin-2-yl]amino]-2-ethyl-1-propan-2-ylindazol-3-one
• SMILES: CCn1c(=O)c2ccc(Nc3ncc(C4=NC5(CCOCC5)CO4)c(N[C@H](CO)c4ccccc4)n3)cc2n1C(C)C
• InChI: InChI=1S/C31H37N7O4/c1-4-37-29(40)23-11-10-22(16-26(23)38(37)20(2)3)33-30-32-17-24(28-36-31(19-42-28)12-14-41-15-13-31)27(35-30)34-25(18-39)21-8-6-5-7-9-21/h5-11,16-17,20,25,39H,4,12-15,18-19H2,1-3H3,(H2,32,33,34,35)/t25-/m1/s1
• InChIKey: IZMOGTSDXAHRAV-RUZDIDTESA-N
• XLogP: 4.41
• TPSA: 127.82 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	571.68
LogP ≤ 5	4.41
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 6-[[5-(3,8-dioxa-1-azaspiro[4.5]dec-1-en-2-yl)-4-[[(1S)-2-hydroxy-1-phenylethyl]amino]pyrimidin-2-yl]amino]-2-ethyl-1-propan-2-ylindazol-3-one?

The IUPAC name of 6-[[5-(3,8-dioxa-1-azaspiro[4.5]dec-1-en-2-yl)-4-[[(1S)-2-hydroxy-1-phenylethyl]amino]pyrimidin-2-yl]amino]-2-ethyl-1-propan-2-ylindazol-3-one (CID 172740195) is 6-[[5-(3,8-dioxa-1-azaspiro[4.5]dec-1-en-2-yl)-4-[[(1S)-2-hydroxy-1-phenylethyl]amino]pyrimidin-2-yl]amino]-2-ethyl-1-propan-2-ylindazol-3-one.

What is the SMILES notation for 6-[[5-(3,8-dioxa-1-azaspiro[4.5]dec-1-en-2-yl)-4-[[(1S)-2-hydroxy-1-phenylethyl]amino]pyrimidin-2-yl]amino]-2-ethyl-1-propan-2-ylindazol-3-one?

The canonical SMILES for 6-[[5-(3,8-dioxa-1-azaspiro[4.5]dec-1-en-2-yl)-4-[[(1S)-2-hydroxy-1-phenylethyl]amino]pyrimidin-2-yl]amino]-2-ethyl-1-propan-2-ylindazol-3-one is CCn1c(=O)c2ccc(Nc3ncc(C4=NC5(CCOCC5)CO4)c(N[C@H](CO)c4ccccc4)n3)cc2n1C(C)C.

What is the InChIKey of 6-[[5-(3,8-dioxa-1-azaspiro[4.5]dec-1-en-2-yl)-4-[[(1S)-2-hydroxy-1-phenylethyl]amino]pyrimidin-2-yl]amino]-2-ethyl-1-propan-2-ylindazol-3-one?

The InChIKey is IZMOGTSDXAHRAV-RUZDIDTESA-N. The full InChI is InChI=1S/C31H37N7O4/c1-4-37-29(40)23-11-10-22(16-26(23)38(37)20(2)3)33-30-32-17-24(28-36-31(19-42-28)12-14-41-15-13-31)27(35-30)34-25(18-39)21-8-6-5-7-9-21/h5-11,16-17,20,25,39H,4,12-15,18-19H2,1-3H3,(H2,32,33,34,35)/t25-/m1/s1.

What are the key properties of 6-[[5-(3,8-dioxa-1-azaspiro[4.5]dec-1-en-2-yl)-4-[[(1S)-2-hydroxy-1-phenylethyl]amino]pyrimidin-2-yl]amino]-2-ethyl-1-propan-2-ylindazol-3-one?

6-[[5-(3,8-dioxa-1-azaspiro[4.5]dec-1-en-2-yl)-4-[[(1S)-2-hydroxy-1-phenylethyl]amino]pyrimidin-2-yl]amino]-2-ethyl-1-propan-2-ylindazol-3-one has a molecular weight of 571.68 g/mol, XLogP of 4.41, 9 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[5-(3,8-dioxa-1-azaspiro[4.5]dec-1-en-2-yl)-4-[[(1S)-2-hydroxy-1-phenylethyl]amino]pyrimidin-2-yl]amino]-2-ethyl-1-propan-2-ylindazol-3-one is sourced from PubChem (CID 172740195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).