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

C27H27ClF2N8O4 — CID 155222408

About 5-[7-[2-[[5-chloro-2-[(3S,5R)-3,5-dimethylpiperazin-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-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-4-pyridinyl]amino]-2-oxoethyl]-3-methyl-4-oxopyrrolo[2,3-d]pyrimidin-5-yl]-3,4-difluoro-2-hydroxybenzamide (PubChem CID 155222408) has the molecular formula C27H27ClF2N8O4 and a molecular weight of 601.01 g/mol. Its IUPAC name is 5-[7-[2-[[5-chloro-2-[(3S,5R)-3,5-dimethylpiperazin-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-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-4-pyridinyl]amino]-2-oxoethyl]-3-methyl-4-oxopyrrolo[2,3-d]pyrimidin-5-yl]-3,4-difluoro-2-hydroxybenzamide
• PubChem CID: 155222408
• Molecular Formula: C27H27ClF2N8O4
• Molecular Weight: 601.01 g/mol
• Exact Mass: 600.18
• IUPAC Name: 5-[7-[2-[[5-chloro-2-[(3S,5R)-3,5-dimethylpiperazin-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(c2cc(NC(=O)Cn3cc(-c4cc(C(N)=O)c(O)c(F)c4F)c4c(=O)n(C)cnc43)c(Cl)cn2)C[C@H](C)N1
• InChI: InChI=1S/C27H27ClF2N8O4/c1-12-7-37(8-13(2)34-12)19-5-18(17(28)6-32-19)35-20(39)10-38-9-16(21-26(38)33-11-36(3)27(21)42)14-4-15(25(31)41)24(40)23(30)22(14)29/h4-6,9,11-13,34,40H,7-8,10H2,1-3H3,(H2,31,41)(H,32,35,39)/t12-,13+
• InChIKey: LJTBTVJEDWEECA-BETUJISGSA-N
• XLogP: 2.36
• TPSA: 160.40 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	601.01
LogP ≤ 5	2.36
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 5-[7-[2-[[5-chloro-2-[(3S,5R)-3,5-dimethylpiperazin-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-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-4-pyridinyl]amino]-2-oxoethyl]-3-methyl-4-oxopyrrolo[2,3-d]pyrimidin-5-yl]-3,4-difluoro-2-hydroxybenzamide (CID 155222408) is 5-[7-[2-[[5-chloro-2-[(3S,5R)-3,5-dimethylpiperazin-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-[(3S,5R)-3,5-dimethylpiperazin-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-[(3S,5R)-3,5-dimethylpiperazin-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(c2cc(NC(=O)Cn3cc(-c4cc(C(N)=O)c(O)c(F)c4F)c4c(=O)n(C)cnc43)c(Cl)cn2)C[C@H](C)N1.

What is the InChIKey of 5-[7-[2-[[5-chloro-2-[(3S,5R)-3,5-dimethylpiperazin-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 LJTBTVJEDWEECA-BETUJISGSA-N. The full InChI is InChI=1S/C27H27ClF2N8O4/c1-12-7-37(8-13(2)34-12)19-5-18(17(28)6-32-19)35-20(39)10-38-9-16(21-26(38)33-11-36(3)27(21)42)14-4-15(25(31)41)24(40)23(30)22(14)29/h4-6,9,11-13,34,40H,7-8,10H2,1-3H3,(H2,31,41)(H,32,35,39)/t12-,13+.

What are the key properties of 5-[7-[2-[[5-chloro-2-[(3S,5R)-3,5-dimethylpiperazin-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-[(3S,5R)-3,5-dimethylpiperazin-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 601.01 g/mol, XLogP of 2.36, 6 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[7-[2-[[5-chloro-2-[(3S,5R)-3,5-dimethylpiperazin-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 155222408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).