3-chloro-5-[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]-4-fluoro-2-hydroxybenzamide

C27H26Cl2F2N8O4 — CID 139405603

About 3-chloro-5-[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]-4-fluoro-2-hydroxybenzamide

3-chloro-5-[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]-4-fluoro-2-hydroxybenzamide (PubChem CID 139405603) has the molecular formula C27H26Cl2F2N8O4 and a molecular weight of 635.46 g/mol. Its IUPAC name is 3-chloro-5-[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]-4-fluoro-2-hydroxybenzamide.

Molecular Properties

• Compound Name: 3-chloro-5-[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]-4-fluoro-2-hydroxybenzamide
• PubChem CID: 139405603
• Molecular Formula: C27H26Cl2F2N8O4
• Molecular Weight: 635.46 g/mol
• Exact Mass: 634.14
• IUPAC Name: 3-chloro-5-[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]-4-fluoro-2-hydroxybenzamide
• SMILES: C[C@H]1CN(C)CCN1c1cc(NC(=O)Cn2cc(-c3cc(C(N)=O)c(O)c(Cl)c3F)c3c(=O)n(C)cnc32)c(Cl)c(F)n1
• InChI: InChI=1S/C27H26Cl2F2N8O4/c1-12-8-36(2)4-5-39(12)17-7-16(20(28)24(31)35-17)34-18(40)10-38-9-15(19-26(38)33-11-37(3)27(19)43)13-6-14(25(32)42)23(41)21(29)22(13)30/h6-7,9,11-12,41H,4-5,8,10H2,1-3H3,(H2,32,42)(H,34,35,40)/t12-/m0/s1
• InChIKey: IPDZTATYYQZXIC-LBPRGKRZSA-N
• XLogP: 2.97
• 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	635.46
LogP ≤ 5	2.97
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-chloro-5-[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]-4-fluoro-2-hydroxybenzamide?

The IUPAC name of 3-chloro-5-[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]-4-fluoro-2-hydroxybenzamide (CID 139405603) is 3-chloro-5-[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]-4-fluoro-2-hydroxybenzamide.

What is the SMILES notation for 3-chloro-5-[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]-4-fluoro-2-hydroxybenzamide?

The canonical SMILES for 3-chloro-5-[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]-4-fluoro-2-hydroxybenzamide is C[C@H]1CN(C)CCN1c1cc(NC(=O)Cn2cc(-c3cc(C(N)=O)c(O)c(Cl)c3F)c3c(=O)n(C)cnc32)c(Cl)c(F)n1.

What is the InChIKey of 3-chloro-5-[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]-4-fluoro-2-hydroxybenzamide?

The InChIKey is IPDZTATYYQZXIC-LBPRGKRZSA-N. The full InChI is InChI=1S/C27H26Cl2F2N8O4/c1-12-8-36(2)4-5-39(12)17-7-16(20(28)24(31)35-17)34-18(40)10-38-9-15(19-26(38)33-11-37(3)27(19)43)13-6-14(25(32)42)23(41)21(29)22(13)30/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-chloro-5-[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]-4-fluoro-2-hydroxybenzamide?

3-chloro-5-[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]-4-fluoro-2-hydroxybenzamide has a molecular weight of 635.46 g/mol, XLogP of 2.97, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-chloro-5-[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]-4-fluoro-2-hydroxybenzamide is sourced from PubChem (CID 139405603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).