5-[7-[2-[[5-chloro-2-[(2S)-4-cyclobutyl-2-methylpiperazin-1-yl]-4-pyridinyl]amino]-2-oxoethyl]-3-methyl-4-oxopyrrolo[2,3-d]pyrimidin-5-yl]-3,4-difluoro-2-hydroxybenzamide

C30H31ClF2N8O4 — CID 155222626

About 5-[7-[2-[[5-chloro-2-[(2S)-4-cyclobutyl-2-methylpiperazin-1-yl]-4-pyridinyl]amino]-2-oxoethyl]-3-methyl-4-oxopyrrolo[2,3-d]pyrimidin-5-yl]-3,4-difluoro-2-hydroxybenzamide

5-[7-[2-[[5-chloro-2-[(2S)-4-cyclobutyl-2-methylpiperazin-1-yl]-4-pyridinyl]amino]-2-oxoethyl]-3-methyl-4-oxopyrrolo[2,3-d]pyrimidin-5-yl]-3,4-difluoro-2-hydroxybenzamide (PubChem CID 155222626) has the molecular formula C30H31ClF2N8O4 and a molecular weight of 641.08 g/mol. Its IUPAC name is 5-[7-[2-[[5-chloro-2-[(2S)-4-cyclobutyl-2-methylpiperazin-1-yl]-4-pyridinyl]amino]-2-oxoethyl]-3-methyl-4-oxopyrrolo[2,3-d]pyrimidin-5-yl]-3,4-difluoro-2-hydroxybenzamide.

Molecular Properties

• Compound Name: 5-[7-[2-[[5-chloro-2-[(2S)-4-cyclobutyl-2-methylpiperazin-1-yl]-4-pyridinyl]amino]-2-oxoethyl]-3-methyl-4-oxopyrrolo[2,3-d]pyrimidin-5-yl]-3,4-difluoro-2-hydroxybenzamide
• PubChem CID: 155222626
• Molecular Formula: C30H31ClF2N8O4
• Molecular Weight: 641.08 g/mol
• Exact Mass: 640.21
• IUPAC Name: 5-[7-[2-[[5-chloro-2-[(2S)-4-cyclobutyl-2-methylpiperazin-1-yl]-4-pyridinyl]amino]-2-oxoethyl]-3-methyl-4-oxopyrrolo[2,3-d]pyrimidin-5-yl]-3,4-difluoro-2-hydroxybenzamide
• SMILES: C[C@H]1CN(C2CCC2)CCN1c1cc(NC(=O)Cn2cc(-c3cc(C(N)=O)c(O)c(F)c3F)c3c(=O)n(C)cnc32)c(Cl)cn1
• InChI: InChI=1S/C30H31ClF2N8O4/c1-15-11-39(16-4-3-5-16)6-7-41(15)22-9-21(20(31)10-35-22)37-23(42)13-40-12-19(24-29(40)36-14-38(2)30(24)45)17-8-18(28(34)44)27(43)26(33)25(17)32/h8-10,12,14-16,43H,3-7,11,13H2,1-2H3,(H2,34,44)(H,35,37,42)/t15-/m0/s1
• InChIKey: WQHZETSXUUBYRZ-HNNXBMFYSA-N
• XLogP: 3.23
• TPSA: 151.61 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	641.08
LogP ≤ 5	3.23
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 5-[7-[2-[[5-chloro-2-[(2S)-4-cyclobutyl-2-methylpiperazin-1-yl]-4-pyridinyl]amino]-2-oxoethyl]-3-methyl-4-oxopyrrolo[2,3-d]pyrimidin-5-yl]-3,4-difluoro-2-hydroxybenzamide?

The IUPAC name of 5-[7-[2-[[5-chloro-2-[(2S)-4-cyclobutyl-2-methylpiperazin-1-yl]-4-pyridinyl]amino]-2-oxoethyl]-3-methyl-4-oxopyrrolo[2,3-d]pyrimidin-5-yl]-3,4-difluoro-2-hydroxybenzamide (CID 155222626) is 5-[7-[2-[[5-chloro-2-[(2S)-4-cyclobutyl-2-methylpiperazin-1-yl]-4-pyridinyl]amino]-2-oxoethyl]-3-methyl-4-oxopyrrolo[2,3-d]pyrimidin-5-yl]-3,4-difluoro-2-hydroxybenzamide.

What is the SMILES notation for 5-[7-[2-[[5-chloro-2-[(2S)-4-cyclobutyl-2-methylpiperazin-1-yl]-4-pyridinyl]amino]-2-oxoethyl]-3-methyl-4-oxopyrrolo[2,3-d]pyrimidin-5-yl]-3,4-difluoro-2-hydroxybenzamide?

The canonical SMILES for 5-[7-[2-[[5-chloro-2-[(2S)-4-cyclobutyl-2-methylpiperazin-1-yl]-4-pyridinyl]amino]-2-oxoethyl]-3-methyl-4-oxopyrrolo[2,3-d]pyrimidin-5-yl]-3,4-difluoro-2-hydroxybenzamide is C[C@H]1CN(C2CCC2)CCN1c1cc(NC(=O)Cn2cc(-c3cc(C(N)=O)c(O)c(F)c3F)c3c(=O)n(C)cnc32)c(Cl)cn1.

What is the InChIKey of 5-[7-[2-[[5-chloro-2-[(2S)-4-cyclobutyl-2-methylpiperazin-1-yl]-4-pyridinyl]amino]-2-oxoethyl]-3-methyl-4-oxopyrrolo[2,3-d]pyrimidin-5-yl]-3,4-difluoro-2-hydroxybenzamide?

The InChIKey is WQHZETSXUUBYRZ-HNNXBMFYSA-N. The full InChI is InChI=1S/C30H31ClF2N8O4/c1-15-11-39(16-4-3-5-16)6-7-41(15)22-9-21(20(31)10-35-22)37-23(42)13-40-12-19(24-29(40)36-14-38(2)30(24)45)17-8-18(28(34)44)27(43)26(33)25(17)32/h8-10,12,14-16,43H,3-7,11,13H2,1-2H3,(H2,34,44)(H,35,37,42)/t15-/m0/s1.

What are the key properties of 5-[7-[2-[[5-chloro-2-[(2S)-4-cyclobutyl-2-methylpiperazin-1-yl]-4-pyridinyl]amino]-2-oxoethyl]-3-methyl-4-oxopyrrolo[2,3-d]pyrimidin-5-yl]-3,4-difluoro-2-hydroxybenzamide?

5-[7-[2-[[5-chloro-2-[(2S)-4-cyclobutyl-2-methylpiperazin-1-yl]-4-pyridinyl]amino]-2-oxoethyl]-3-methyl-4-oxopyrrolo[2,3-d]pyrimidin-5-yl]-3,4-difluoro-2-hydroxybenzamide has a molecular weight of 641.08 g/mol, XLogP of 3.23, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[7-[2-[[5-chloro-2-[(2S)-4-cyclobutyl-2-methylpiperazin-1-yl]-4-pyridinyl]amino]-2-oxoethyl]-3-methyl-4-oxopyrrolo[2,3-d]pyrimidin-5-yl]-3,4-difluoro-2-hydroxybenzamide is sourced from PubChem (CID 155222626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).