[4-[[5-(azetidine-1-carbonyl)-6-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]pyrimidin-4-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone

C29H29F2N7O3 — CID 122521078

About [4-[[5-(azetidine-1-carbonyl)-6-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]pyrimidin-4-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone

[4-[[5-(azetidine-1-carbonyl)-6-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]pyrimidin-4-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone (PubChem CID 122521078) has the molecular formula C29H29F2N7O3 and a molecular weight of 561.59 g/mol. Its IUPAC name is [4-[[5-(azetidine-1-carbonyl)-6-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]pyrimidin-4-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone.

Molecular Properties

• Compound Name: [4-[[5-(azetidine-1-carbonyl)-6-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]pyrimidin-4-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone
• PubChem CID: 122521078
• Molecular Formula: C29H29F2N7O3
• Molecular Weight: 561.59 g/mol
• Exact Mass: 561.23
• IUPAC Name: [4-[[5-(azetidine-1-carbonyl)-6-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]pyrimidin-4-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone
• SMILES: Cc1cc2c(F)c(Oc3ncnc(Nc4ccc(C(=O)N5CCN(C)CC5)cc4)c3C(=O)N3CCC3)cc(F)c2[nH]1
• InChI: InChI=1S/C29H29F2N7O3/c1-17-14-20-24(31)22(15-21(30)25(20)34-17)41-27-23(29(40)37-8-3-9-37)26(32-16-33-27)35-19-6-4-18(5-7-19)28(39)38-12-10-36(2)11-13-38/h4-7,14-16,34H,3,8-13H2,1-2H3,(H,32,33,35)
• InChIKey: YYCOFJLZWMQWEZ-UHFFFAOYSA-N
• XLogP: 4.31
• TPSA: 106.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	561.59
LogP ≤ 5	4.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [4-[[5-(azetidine-1-carbonyl)-6-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]pyrimidin-4-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone?

The IUPAC name of [4-[[5-(azetidine-1-carbonyl)-6-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]pyrimidin-4-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone (CID 122521078) is [4-[[5-(azetidine-1-carbonyl)-6-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]pyrimidin-4-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone.

What is the SMILES notation for [4-[[5-(azetidine-1-carbonyl)-6-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]pyrimidin-4-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone?

The canonical SMILES for [4-[[5-(azetidine-1-carbonyl)-6-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]pyrimidin-4-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone is Cc1cc2c(F)c(Oc3ncnc(Nc4ccc(C(=O)N5CCN(C)CC5)cc4)c3C(=O)N3CCC3)cc(F)c2[nH]1.

What is the InChIKey of [4-[[5-(azetidine-1-carbonyl)-6-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]pyrimidin-4-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone?

The InChIKey is YYCOFJLZWMQWEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29F2N7O3/c1-17-14-20-24(31)22(15-21(30)25(20)34-17)41-27-23(29(40)37-8-3-9-37)26(32-16-33-27)35-19-6-4-18(5-7-19)28(39)38-12-10-36(2)11-13-38/h4-7,14-16,34H,3,8-13H2,1-2H3,(H,32,33,35).

What are the key properties of [4-[[5-(azetidine-1-carbonyl)-6-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]pyrimidin-4-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone?

[4-[[5-(azetidine-1-carbonyl)-6-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]pyrimidin-4-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone has a molecular weight of 561.59 g/mol, XLogP of 4.31, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[5-(azetidine-1-carbonyl)-6-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]pyrimidin-4-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone is sourced from PubChem (CID 122521078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).