4-[2-[(4,7-difluoro-2-methyl-1H-inden-5-yl)oxy]-6-[(3-methyl-2H-pyrrol-5-yl)amino]pyrimidin-4-yl]piperazin-2-one

C23H22F2N6O2 — CID 160959042

About 4-[2-[(4,7-difluoro-2-methyl-1H-inden-5-yl)oxy]-6-[(3-methyl-2H-pyrrol-5-yl)amino]pyrimidin-4-yl]piperazin-2-one

4-[2-[(4,7-difluoro-2-methyl-1H-inden-5-yl)oxy]-6-[(3-methyl-2H-pyrrol-5-yl)amino]pyrimidin-4-yl]piperazin-2-one (PubChem CID 160959042) has the molecular formula C23H22F2N6O2 and a molecular weight of 452.47 g/mol. Its IUPAC name is 4-[2-[(4,7-difluoro-2-methyl-1H-inden-5-yl)oxy]-6-[(3-methyl-2H-pyrrol-5-yl)amino]pyrimidin-4-yl]piperazin-2-one.

Molecular Properties

• Compound Name: 4-[2-[(4,7-difluoro-2-methyl-1H-inden-5-yl)oxy]-6-[(3-methyl-2H-pyrrol-5-yl)amino]pyrimidin-4-yl]piperazin-2-one
• PubChem CID: 160959042
• Molecular Formula: C23H22F2N6O2
• Molecular Weight: 452.47 g/mol
• Exact Mass: 452.18
• IUPAC Name: 4-[2-[(4,7-difluoro-2-methyl-1H-inden-5-yl)oxy]-6-[(3-methyl-2H-pyrrol-5-yl)amino]pyrimidin-4-yl]piperazin-2-one
• SMILES: CC1=CC(Nc2cc(N3CCNC(=O)C3)nc(Oc3cc(F)c4c(c3F)C=C(C)C4)n2)=NC1
• InChI: InChI=1S/C23H22F2N6O2/c1-12-5-14-15(6-12)22(25)17(8-16(14)24)33-23-29-19(28-18-7-13(2)10-27-18)9-20(30-23)31-4-3-26-21(32)11-31/h6-9H,3-5,10-11H2,1-2H3,(H,26,32)(H,27,28,29,30)
• InChIKey: MXAINBPKUUXSEG-UHFFFAOYSA-N
• XLogP: 3.21
• TPSA: 91.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	452.47
LogP ≤ 5	3.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(4,7-difluoro-2-methyl-1H-inden-5-yl)oxy]-6-[(3-methyl-2H-pyrrol-5-yl)amino]pyrimidin-4-yl]piperazin-2-one?

The IUPAC name of 4-[2-[(4,7-difluoro-2-methyl-1H-inden-5-yl)oxy]-6-[(3-methyl-2H-pyrrol-5-yl)amino]pyrimidin-4-yl]piperazin-2-one (CID 160959042) is 4-[2-[(4,7-difluoro-2-methyl-1H-inden-5-yl)oxy]-6-[(3-methyl-2H-pyrrol-5-yl)amino]pyrimidin-4-yl]piperazin-2-one.

What is the SMILES notation for 4-[2-[(4,7-difluoro-2-methyl-1H-inden-5-yl)oxy]-6-[(3-methyl-2H-pyrrol-5-yl)amino]pyrimidin-4-yl]piperazin-2-one?

The canonical SMILES for 4-[2-[(4,7-difluoro-2-methyl-1H-inden-5-yl)oxy]-6-[(3-methyl-2H-pyrrol-5-yl)amino]pyrimidin-4-yl]piperazin-2-one is CC1=CC(Nc2cc(N3CCNC(=O)C3)nc(Oc3cc(F)c4c(c3F)C=C(C)C4)n2)=NC1.

What is the InChIKey of 4-[2-[(4,7-difluoro-2-methyl-1H-inden-5-yl)oxy]-6-[(3-methyl-2H-pyrrol-5-yl)amino]pyrimidin-4-yl]piperazin-2-one?

The InChIKey is MXAINBPKUUXSEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F2N6O2/c1-12-5-14-15(6-12)22(25)17(8-16(14)24)33-23-29-19(28-18-7-13(2)10-27-18)9-20(30-23)31-4-3-26-21(32)11-31/h6-9H,3-5,10-11H2,1-2H3,(H,26,32)(H,27,28,29,30).

What are the key properties of 4-[2-[(4,7-difluoro-2-methyl-1H-inden-5-yl)oxy]-6-[(3-methyl-2H-pyrrol-5-yl)amino]pyrimidin-4-yl]piperazin-2-one?

4-[2-[(4,7-difluoro-2-methyl-1H-inden-5-yl)oxy]-6-[(3-methyl-2H-pyrrol-5-yl)amino]pyrimidin-4-yl]piperazin-2-one has a molecular weight of 452.47 g/mol, XLogP of 3.21, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[(4,7-difluoro-2-methyl-1H-inden-5-yl)oxy]-6-[(3-methyl-2H-pyrrol-5-yl)amino]pyrimidin-4-yl]piperazin-2-one is sourced from PubChem (CID 160959042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).