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]-4-fluoro-2-hydroxy-3-methoxybenzamide

C28H30ClFN8O5 — CID 155222610

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]-4-fluoro-2-hydroxy-3-methoxybenzamide

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]-4-fluoro-2-hydroxy-3-methoxybenzamide (PubChem CID 155222610) has the molecular formula C28H30ClFN8O5 and a molecular weight of 613.05 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]-4-fluoro-2-hydroxy-3-methoxybenzamide.

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]-4-fluoro-2-hydroxy-3-methoxybenzamide
• PubChem CID: 155222610
• Molecular Formula: C28H30ClFN8O5
• Molecular Weight: 613.05 g/mol
• Exact Mass: 612.20
• 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]-4-fluoro-2-hydroxy-3-methoxybenzamide
• SMILES: COc1c(O)c(C(N)=O)cc(-c2cn(CC(=O)Nc3cc(N4C[C@@H](C)N[C@@H](C)C4)ncc3Cl)c3ncn(C)c(=O)c23)c1F
• InChI: InChI=1S/C28H30ClFN8O5/c1-13-8-37(9-14(2)34-13)20-6-19(18(29)7-32-20)35-21(39)11-38-10-17(22-27(38)33-12-36(3)28(22)42)15-5-16(26(31)41)24(40)25(43-4)23(15)30/h5-7,10,12-14,34,40H,8-9,11H2,1-4H3,(H2,31,41)(H,32,35,39)/t13-,14+
• InChIKey: VUPFPCNNROMJPN-OKILXGFUSA-N
• XLogP: 2.23
• TPSA: 169.63 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	613.05
LogP ≤ 5	2.23
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

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]-4-fluoro-2-hydroxy-3-methoxybenzamide?

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]-4-fluoro-2-hydroxy-3-methoxybenzamide (CID 155222610) 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]-4-fluoro-2-hydroxy-3-methoxybenzamide.

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]-4-fluoro-2-hydroxy-3-methoxybenzamide?

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]-4-fluoro-2-hydroxy-3-methoxybenzamide is COc1c(O)c(C(N)=O)cc(-c2cn(CC(=O)Nc3cc(N4C[C@@H](C)N[C@@H](C)C4)ncc3Cl)c3ncn(C)c(=O)c23)c1F.

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]-4-fluoro-2-hydroxy-3-methoxybenzamide?

The InChIKey is VUPFPCNNROMJPN-OKILXGFUSA-N. The full InChI is InChI=1S/C28H30ClFN8O5/c1-13-8-37(9-14(2)34-13)20-6-19(18(29)7-32-20)35-21(39)11-38-10-17(22-27(38)33-12-36(3)28(22)42)15-5-16(26(31)41)24(40)25(43-4)23(15)30/h5-7,10,12-14,34,40H,8-9,11H2,1-4H3,(H2,31,41)(H,32,35,39)/t13-,14+.

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]-4-fluoro-2-hydroxy-3-methoxybenzamide?

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]-4-fluoro-2-hydroxy-3-methoxybenzamide has a molecular weight of 613.05 g/mol, XLogP of 2.23, 7 rotatable bonds, 4 hydrogen bond donors, and 11 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]-4-fluoro-2-hydroxy-3-methoxybenzamide is sourced from PubChem (CID 155222610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).