[4-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-6-[[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-5-yl]-morpholin-4-ylmethanone

C29H32F2N8O3 — CID 122521047

About [4-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-6-[[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-5-yl]-morpholin-4-ylmethanone

[4-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-6-[[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-5-yl]-morpholin-4-ylmethanone (PubChem CID 122521047) has the molecular formula C29H32F2N8O3 and a molecular weight of 578.62 g/mol. Its IUPAC name is [4-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-6-[[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-5-yl]-morpholin-4-ylmethanone.

Molecular Properties

• Compound Name: [4-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-6-[[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-5-yl]-morpholin-4-ylmethanone
• PubChem CID: 122521047
• Molecular Formula: C29H32F2N8O3
• Molecular Weight: 578.62 g/mol
• Exact Mass: 578.26
• IUPAC Name: [4-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-6-[[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-5-yl]-morpholin-4-ylmethanone
• SMILES: CCN1CCN(c2ccc(Nc3ncnc(Oc4cc(F)c5[nH]c(C)cc5c4F)c3C(=O)N3CCOCC3)nc2)CC1
• InChI: InChI=1S/C29H32F2N8O3/c1-3-37-6-8-38(9-7-37)19-4-5-23(32-16-19)36-27-24(29(40)39-10-12-41-13-11-39)28(34-17-33-27)42-22-15-21(30)26-20(25(22)31)14-18(2)35-26/h4-5,14-17,35H,3,6-13H2,1-2H3,(H,32,33,34,36)
• InChIKey: GMNCWBMUHGLOIO-UHFFFAOYSA-N
• XLogP: 4.09
• TPSA: 111.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	578.62
LogP ≤ 5	4.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of [4-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-6-[[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-5-yl]-morpholin-4-ylmethanone?

The IUPAC name of [4-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-6-[[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-5-yl]-morpholin-4-ylmethanone (CID 122521047) is [4-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-6-[[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-5-yl]-morpholin-4-ylmethanone.

What is the SMILES notation for [4-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-6-[[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-5-yl]-morpholin-4-ylmethanone?

The canonical SMILES for [4-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-6-[[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-5-yl]-morpholin-4-ylmethanone is CCN1CCN(c2ccc(Nc3ncnc(Oc4cc(F)c5[nH]c(C)cc5c4F)c3C(=O)N3CCOCC3)nc2)CC1.

What is the InChIKey of [4-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-6-[[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-5-yl]-morpholin-4-ylmethanone?

The InChIKey is GMNCWBMUHGLOIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32F2N8O3/c1-3-37-6-8-38(9-7-37)19-4-5-23(32-16-19)36-27-24(29(40)39-10-12-41-13-11-39)28(34-17-33-27)42-22-15-21(30)26-20(25(22)31)14-18(2)35-26/h4-5,14-17,35H,3,6-13H2,1-2H3,(H,32,33,34,36).

What are the key properties of [4-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-6-[[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-5-yl]-morpholin-4-ylmethanone?

[4-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-6-[[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-5-yl]-morpholin-4-ylmethanone has a molecular weight of 578.62 g/mol, XLogP of 4.09, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-6-[[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-5-yl]-morpholin-4-ylmethanone is sourced from PubChem (CID 122521047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).