5-[7-[2-[[5-chloro-2-[(2S)-2,4-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 155222745

IUPAC5-[7-[2-[[5-chloro-2-[(2S)-2,4-dimethylpiperazin-1-yl]-4-pyridinyl]amino]-2-oxoethyl]-3-methyl-4-oxopyrrolo[2,3-d]pyrimidin-5-yl]-4-fluoro-2-hydroxy-3-methoxybenzamide
SMILESCOc1c(O)c(C(N)=O)cc(-c2cn(CC(=O)Nc3cc(N4CCN(C)C[C@@H]4C)ncc3Cl)c3ncn(C)c(=O)c23)c1F
InChIInChI=1S/C28H30ClFN8O5/c1-14-10-35(2)5-6-38(14)20-8-19(18(29)9-32-20)34-21(39)12-37-11-17(22-27(37)33-13-36(3)28(22)42)15-7-16(26(31)41)24(40)25(43-4)23(15)30/h7-9,11,13-14,40H,5-6,10,12H2,1-4H3,(H2,31,41)(H,32,34,39)/t14-/m0/s1
InChIKeyDACSXUUNKIDBNZ-AWEZNQCLSA-N
MW613.05 g/mol
LogP2.18
Rot. Bonds7

About 5-[7-[2-[[5-chloro-2-[(2S)-2,4-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-[(2S)-2,4-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 155222745) has the molecular formula C28H30ClFN8O5 and a molecular weight of 613.05 g/mol. Its IUPAC name is 5-[7-[2-[[5-chloro-2-[(2S)-2,4-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 Name5-[7-[2-[[5-chloro-2-[(2S)-2,4-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 CID155222745
Molecular FormulaC28H30ClFN8O5
Molecular Weight613.05 g/mol
Exact Mass612.20
IUPAC Name5-[7-[2-[[5-chloro-2-[(2S)-2,4-dimethylpiperazin-1-yl]-4-pyridinyl]amino]-2-oxoethyl]-3-methyl-4-oxopyrrolo[2,3-d]pyrimidin-5-yl]-4-fluoro-2-hydroxy-3-methoxybenzamide
SMILESCOc1c(O)c(C(N)=O)cc(-c2cn(CC(=O)Nc3cc(N4CCN(C)C[C@@H]4C)ncc3Cl)c3ncn(C)c(=O)c23)c1F
InChIInChI=1S/C28H30ClFN8O5/c1-14-10-35(2)5-6-38(14)20-8-19(18(29)9-32-20)34-21(39)12-37-11-17(22-27(37)33-13-36(3)28(22)42)15-7-16(26(31)41)24(40)25(43-4)23(15)30/h7-9,11,13-14,40H,5-6,10,12H2,1-4H3,(H2,31,41)(H,32,34,39)/t14-/m0/s1
InChIKeyDACSXUUNKIDBNZ-AWEZNQCLSA-N
XLogP2.18
TPSA160.84 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.05
LogP ≤ 52.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze 5-[7-[2-[[5-chloro-2-[(2S)-2,4-dimethylpiperazin-1-yl]-4-pyridinyl]amino]-2-oxoethyl]-3-methyl-4-oxopyrrolo[2,3-d]pyrimidin-5-yl]-4-fluoro-2-hydroxy-3-methoxybenzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[7-[2-[[5-chloro-2-[(2S)-2,4-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-[(2S)-2,4-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 155222745) is 5-[7-[2-[[5-chloro-2-[(2S)-2,4-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-[(2S)-2,4-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-[(2S)-2,4-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(N4CCN(C)C[C@@H]4C)ncc3Cl)c3ncn(C)c(=O)c23)c1F.
What is the InChIKey of 5-[7-[2-[[5-chloro-2-[(2S)-2,4-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 DACSXUUNKIDBNZ-AWEZNQCLSA-N. The full InChI is InChI=1S/C28H30ClFN8O5/c1-14-10-35(2)5-6-38(14)20-8-19(18(29)9-32-20)34-21(39)12-37-11-17(22-27(37)33-13-36(3)28(22)42)15-7-16(26(31)41)24(40)25(43-4)23(15)30/h7-9,11,13-14,40H,5-6,10,12H2,1-4H3,(H2,31,41)(H,32,34,39)/t14-/m0/s1.
What are the key properties of 5-[7-[2-[[5-chloro-2-[(2S)-2,4-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-[(2S)-2,4-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 2.18, 7 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[7-[2-[[5-chloro-2-[(2S)-2,4-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 155222745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).