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

C32H38N6O4 — CID 172832885

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

5-[[5-(3,8-dioxa-1-azaspiro[4.5]dec-1-en-2-yl)-4-[[(1S)-2-hydroxy-1-phenylethyl]amino]pyrimidin-2-yl]amino]-3,3-dimethyl-2-propylisoindol-1-one (PubChem CID 172832885) has the molecular formula C32H38N6O4 and a molecular weight of 570.69 g/mol. Its IUPAC name is 5-[[5-(3,8-dioxa-1-azaspiro[4.5]dec-1-en-2-yl)-4-[[(1S)-2-hydroxy-1-phenylethyl]amino]pyrimidin-2-yl]amino]-3,3-dimethyl-2-propylisoindol-1-one.

Molecular Properties

• Compound Name: 5-[[5-(3,8-dioxa-1-azaspiro[4.5]dec-1-en-2-yl)-4-[[(1S)-2-hydroxy-1-phenylethyl]amino]pyrimidin-2-yl]amino]-3,3-dimethyl-2-propylisoindol-1-one
• PubChem CID: 172832885
• Molecular Formula: C32H38N6O4
• Molecular Weight: 570.69 g/mol
• Exact Mass: 570.30
• IUPAC Name: 5-[[5-(3,8-dioxa-1-azaspiro[4.5]dec-1-en-2-yl)-4-[[(1S)-2-hydroxy-1-phenylethyl]amino]pyrimidin-2-yl]amino]-3,3-dimethyl-2-propylisoindol-1-one
• SMILES: CCCN1C(=O)c2ccc(Nc3ncc(C4=NC5(CCOCC5)CO4)c(N[C@H](CO)c4ccccc4)n3)cc2C1(C)C
• InChI: InChI=1S/C32H38N6O4/c1-4-14-38-29(40)23-11-10-22(17-25(23)31(38,2)3)34-30-33-18-24(28-37-32(20-42-28)12-15-41-16-13-32)27(36-30)35-26(19-39)21-8-6-5-7-9-21/h5-11,17-18,26,39H,4,12-16,19-20H2,1-3H3,(H2,33,34,35,36)/t26-/m1/s1
• InChIKey: VTEFPEXZCLOGHW-AREMUKBSSA-N
• XLogP: 4.79
• TPSA: 121.20 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	570.69
LogP ≤ 5	4.79
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 5-[[5-(3,8-dioxa-1-azaspiro[4.5]dec-1-en-2-yl)-4-[[(1S)-2-hydroxy-1-phenylethyl]amino]pyrimidin-2-yl]amino]-3,3-dimethyl-2-propylisoindol-1-one (CID 172832885) is 5-[[5-(3,8-dioxa-1-azaspiro[4.5]dec-1-en-2-yl)-4-[[(1S)-2-hydroxy-1-phenylethyl]amino]pyrimidin-2-yl]amino]-3,3-dimethyl-2-propylisoindol-1-one.

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

The canonical SMILES for 5-[[5-(3,8-dioxa-1-azaspiro[4.5]dec-1-en-2-yl)-4-[[(1S)-2-hydroxy-1-phenylethyl]amino]pyrimidin-2-yl]amino]-3,3-dimethyl-2-propylisoindol-1-one is CCCN1C(=O)c2ccc(Nc3ncc(C4=NC5(CCOCC5)CO4)c(N[C@H](CO)c4ccccc4)n3)cc2C1(C)C.

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

The InChIKey is VTEFPEXZCLOGHW-AREMUKBSSA-N. The full InChI is InChI=1S/C32H38N6O4/c1-4-14-38-29(40)23-11-10-22(17-25(23)31(38,2)3)34-30-33-18-24(28-37-32(20-42-28)12-15-41-16-13-32)27(36-30)35-26(19-39)21-8-6-5-7-9-21/h5-11,17-18,26,39H,4,12-16,19-20H2,1-3H3,(H2,33,34,35,36)/t26-/m1/s1.

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

5-[[5-(3,8-dioxa-1-azaspiro[4.5]dec-1-en-2-yl)-4-[[(1S)-2-hydroxy-1-phenylethyl]amino]pyrimidin-2-yl]amino]-3,3-dimethyl-2-propylisoindol-1-one has a molecular weight of 570.69 g/mol, XLogP of 4.79, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[5-(3,8-dioxa-1-azaspiro[4.5]dec-1-en-2-yl)-4-[[(1S)-2-hydroxy-1-phenylethyl]amino]pyrimidin-2-yl]amino]-3,3-dimethyl-2-propylisoindol-1-one is sourced from PubChem (CID 172832885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).