3-[7-[2-[[3-chloro-6-[(2S)-2,4-dimethylpiperazin-1-yl]-2-fluoro-4-pyridinyl]amino]-2-oxoethyl]-3-methyl-4-oxopyrrolo[2,3-d]pyrimidin-5-yl]-2,5-difluoro-6-hydroxybenzamide

C27H26ClF3N8O4 — CID 155222792

About 3-[7-[2-[[3-chloro-6-[(2S)-2,4-dimethylpiperazin-1-yl]-2-fluoro-4-pyridinyl]amino]-2-oxoethyl]-3-methyl-4-oxopyrrolo[2,3-d]pyrimidin-5-yl]-2,5-difluoro-6-hydroxybenzamide

3-[7-[2-[[3-chloro-6-[(2S)-2,4-dimethylpiperazin-1-yl]-2-fluoro-4-pyridinyl]amino]-2-oxoethyl]-3-methyl-4-oxopyrrolo[2,3-d]pyrimidin-5-yl]-2,5-difluoro-6-hydroxybenzamide (PubChem CID 155222792) has the molecular formula C27H26ClF3N8O4 and a molecular weight of 619.00 g/mol. Its IUPAC name is 3-[7-[2-[[3-chloro-6-[(2S)-2,4-dimethylpiperazin-1-yl]-2-fluoro-4-pyridinyl]amino]-2-oxoethyl]-3-methyl-4-oxopyrrolo[2,3-d]pyrimidin-5-yl]-2,5-difluoro-6-hydroxybenzamide.

Molecular Properties

• Compound Name: 3-[7-[2-[[3-chloro-6-[(2S)-2,4-dimethylpiperazin-1-yl]-2-fluoro-4-pyridinyl]amino]-2-oxoethyl]-3-methyl-4-oxopyrrolo[2,3-d]pyrimidin-5-yl]-2,5-difluoro-6-hydroxybenzamide
• PubChem CID: 155222792
• Molecular Formula: C27H26ClF3N8O4
• Molecular Weight: 619.00 g/mol
• Exact Mass: 618.17
• IUPAC Name: 3-[7-[2-[[3-chloro-6-[(2S)-2,4-dimethylpiperazin-1-yl]-2-fluoro-4-pyridinyl]amino]-2-oxoethyl]-3-methyl-4-oxopyrrolo[2,3-d]pyrimidin-5-yl]-2,5-difluoro-6-hydroxybenzamide
• SMILES: C[C@H]1CN(C)CCN1c1cc(NC(=O)Cn2cc(-c3cc(F)c(O)c(C(N)=O)c3F)c3c(=O)n(C)cnc32)c(Cl)c(F)n1
• InChI: InChI=1S/C27H26ClF3N8O4/c1-12-8-36(2)4-5-39(12)17-7-16(21(28)24(31)35-17)34-18(40)10-38-9-14(19-26(38)33-11-37(3)27(19)43)13-6-15(29)23(41)20(22(13)30)25(32)42/h6-7,9,11-12,41H,4-5,8,10H2,1-3H3,(H2,32,42)(H,34,35,40)/t12-/m0/s1
• InChIKey: YTJOTKRDVPGQRE-LBPRGKRZSA-N
• XLogP: 2.45
• TPSA: 151.61 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	619.00
LogP ≤ 5	2.45
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[7-[2-[[3-chloro-6-[(2S)-2,4-dimethylpiperazin-1-yl]-2-fluoro-4-pyridinyl]amino]-2-oxoethyl]-3-methyl-4-oxopyrrolo[2,3-d]pyrimidin-5-yl]-2,5-difluoro-6-hydroxybenzamide?

The IUPAC name of 3-[7-[2-[[3-chloro-6-[(2S)-2,4-dimethylpiperazin-1-yl]-2-fluoro-4-pyridinyl]amino]-2-oxoethyl]-3-methyl-4-oxopyrrolo[2,3-d]pyrimidin-5-yl]-2,5-difluoro-6-hydroxybenzamide (CID 155222792) is 3-[7-[2-[[3-chloro-6-[(2S)-2,4-dimethylpiperazin-1-yl]-2-fluoro-4-pyridinyl]amino]-2-oxoethyl]-3-methyl-4-oxopyrrolo[2,3-d]pyrimidin-5-yl]-2,5-difluoro-6-hydroxybenzamide.

What is the SMILES notation for 3-[7-[2-[[3-chloro-6-[(2S)-2,4-dimethylpiperazin-1-yl]-2-fluoro-4-pyridinyl]amino]-2-oxoethyl]-3-methyl-4-oxopyrrolo[2,3-d]pyrimidin-5-yl]-2,5-difluoro-6-hydroxybenzamide?

The canonical SMILES for 3-[7-[2-[[3-chloro-6-[(2S)-2,4-dimethylpiperazin-1-yl]-2-fluoro-4-pyridinyl]amino]-2-oxoethyl]-3-methyl-4-oxopyrrolo[2,3-d]pyrimidin-5-yl]-2,5-difluoro-6-hydroxybenzamide is C[C@H]1CN(C)CCN1c1cc(NC(=O)Cn2cc(-c3cc(F)c(O)c(C(N)=O)c3F)c3c(=O)n(C)cnc32)c(Cl)c(F)n1.

What is the InChIKey of 3-[7-[2-[[3-chloro-6-[(2S)-2,4-dimethylpiperazin-1-yl]-2-fluoro-4-pyridinyl]amino]-2-oxoethyl]-3-methyl-4-oxopyrrolo[2,3-d]pyrimidin-5-yl]-2,5-difluoro-6-hydroxybenzamide?

The InChIKey is YTJOTKRDVPGQRE-LBPRGKRZSA-N. The full InChI is InChI=1S/C27H26ClF3N8O4/c1-12-8-36(2)4-5-39(12)17-7-16(21(28)24(31)35-17)34-18(40)10-38-9-14(19-26(38)33-11-37(3)27(19)43)13-6-15(29)23(41)20(22(13)30)25(32)42/h6-7,9,11-12,41H,4-5,8,10H2,1-3H3,(H2,32,42)(H,34,35,40)/t12-/m0/s1.

What are the key properties of 3-[7-[2-[[3-chloro-6-[(2S)-2,4-dimethylpiperazin-1-yl]-2-fluoro-4-pyridinyl]amino]-2-oxoethyl]-3-methyl-4-oxopyrrolo[2,3-d]pyrimidin-5-yl]-2,5-difluoro-6-hydroxybenzamide?

3-[7-[2-[[3-chloro-6-[(2S)-2,4-dimethylpiperazin-1-yl]-2-fluoro-4-pyridinyl]amino]-2-oxoethyl]-3-methyl-4-oxopyrrolo[2,3-d]pyrimidin-5-yl]-2,5-difluoro-6-hydroxybenzamide has a molecular weight of 619.00 g/mol, XLogP of 2.45, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[7-[2-[[3-chloro-6-[(2S)-2,4-dimethylpiperazin-1-yl]-2-fluoro-4-pyridinyl]amino]-2-oxoethyl]-3-methyl-4-oxopyrrolo[2,3-d]pyrimidin-5-yl]-2,5-difluoro-6-hydroxybenzamide is sourced from PubChem (CID 155222792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).