3-chloro-5-[7-[2-[[5-chloro-2-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]-4-pyridinyl]amino]-2-oxoethyl]-3-methyl-4-oxo-2-(trifluoromethyl)pyrrolo[2,3-d]pyrimidin-5-yl]-2-hydroxybenzamide

C30H29Cl2F3N8O5 — CID 139405574

IUPAC3-chloro-5-[7-[2-[[5-chloro-2-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]-4-pyridinyl]amino]-2-oxoethyl]-3-methyl-4-oxo-2-(trifluoromethyl)pyrrolo[2,3-d]pyrimidin-5-yl]-2-hydroxybenzamide
SMILESC[C@H]1CN(C2COC2)CCN1c1cc(NC(=O)Cn2cc(-c3cc(Cl)c(O)c(C(N)=O)c3)c3c(=O)n(C)c(C(F)(F)F)nc32)c(Cl)cn1
InChIInChI=1S/C30H29Cl2F3N8O5/c1-14-9-41(16-12-48-13-16)3-4-43(14)22-7-21(20(32)8-37-22)38-23(44)11-42-10-18(15-5-17(26(36)46)25(45)19(31)6-15)24-27(42)39-29(30(33,34)35)40(2)28(24)47/h5-8,10,14,16,45H,3-4,9,11-13H2,1-2H3,(H2,36,46)(H,37,38,44)/t14-/m0/s1
InChIKeyKEVLSWXLPHCNJR-AWEZNQCLSA-N
MW709.51 g/mol
LogP3.48
Rot. Bonds7

About 3-chloro-5-[7-[2-[[5-chloro-2-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]-4-pyridinyl]amino]-2-oxoethyl]-3-methyl-4-oxo-2-(trifluoromethyl)pyrrolo[2,3-d]pyrimidin-5-yl]-2-hydroxybenzamide

3-chloro-5-[7-[2-[[5-chloro-2-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]-4-pyridinyl]amino]-2-oxoethyl]-3-methyl-4-oxo-2-(trifluoromethyl)pyrrolo[2,3-d]pyrimidin-5-yl]-2-hydroxybenzamide (PubChem CID 139405574) has the molecular formula C30H29Cl2F3N8O5 and a molecular weight of 709.51 g/mol. Its IUPAC name is 3-chloro-5-[7-[2-[[5-chloro-2-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]-4-pyridinyl]amino]-2-oxoethyl]-3-methyl-4-oxo-2-(trifluoromethyl)pyrrolo[2,3-d]pyrimidin-5-yl]-2-hydroxybenzamide.

Molecular Properties

Compound Name3-chloro-5-[7-[2-[[5-chloro-2-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]-4-pyridinyl]amino]-2-oxoethyl]-3-methyl-4-oxo-2-(trifluoromethyl)pyrrolo[2,3-d]pyrimidin-5-yl]-2-hydroxybenzamide
PubChem CID139405574
Molecular FormulaC30H29Cl2F3N8O5
Molecular Weight709.51 g/mol
Exact Mass708.16
IUPAC Name3-chloro-5-[7-[2-[[5-chloro-2-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]-4-pyridinyl]amino]-2-oxoethyl]-3-methyl-4-oxo-2-(trifluoromethyl)pyrrolo[2,3-d]pyrimidin-5-yl]-2-hydroxybenzamide
SMILESC[C@H]1CN(C2COC2)CCN1c1cc(NC(=O)Cn2cc(-c3cc(Cl)c(O)c(C(N)=O)c3)c3c(=O)n(C)c(C(F)(F)F)nc32)c(Cl)cn1
InChIInChI=1S/C30H29Cl2F3N8O5/c1-14-9-41(16-12-48-13-16)3-4-43(14)22-7-21(20(32)8-37-22)38-23(44)11-42-10-18(15-5-17(26(36)46)25(45)19(31)6-15)24-27(42)39-29(30(33,34)35)40(2)28(24)47/h5-8,10,14,16,45H,3-4,9,11-13H2,1-2H3,(H2,36,46)(H,37,38,44)/t14-/m0/s1
InChIKeyKEVLSWXLPHCNJR-AWEZNQCLSA-N
XLogP3.48
TPSA160.84 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500709.51
LogP ≤ 53.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze 3-chloro-5-[7-[2-[[5-chloro-2-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]-4-pyridinyl]amino]-2-oxoethyl]-3-methyl-4-oxo-2-(trifluoromethyl)pyrrolo[2,3-d]pyrimidin-5-yl]-2-hydroxybenzamide with MolForge

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Related Compounds

3-chloro-5-{7-[2-({5-chloro-2-[(3S)-3-methylmorpholin-4-yl]pyridin-4-yl}amino)-2-oxoethyl]-3-methyl-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidin-5-yl}-2-hydroxybenzamide
CID 155222418
5-{(5S)-1-[2-({3-chloro-6-[(2S)-2,4-dimethylpiperazin-1-yl]-2-fluoropyridin-4-yl}amino)-2-oxoethyl]-4-oxo-4,6,7,8-tetrahydro-1H-dipyrrolo[1,2-a:2',3'-d]pyrimidin-3-yl}-3,4-difluoro-2-hydroxybenzamide
CID 156087292
acsmedchemlett.2c00502 OICR 9483A, 30
CID 139391065
5-[7-[2-[(5-Chloro-2-morpholin-4-yl-4-pyridinyl)amino]-2-oxoethyl]-3-methyl-4-oxopyrrolo[2,3-d]pyrimidin-5-yl]-2-hydroxybenzamide
CID 139405340
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]-3-fluoro-2-hydroxybenzamide
CID 139405346
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]-3,4-difluoro-2-hydroxybenzamide
CID 139405368
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-hydroxy-3-methoxybenzamide
CID 139405379
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
5-[7-[2-[[3-chloro-6-[(2S)-2,4-dimethylpiperazin-1-yl]-2-fluoro-4-pyridinyl]amino]-2-oxoethyl]-2-methoxy-3-methyl-4-oxopyrrolo[2,3-d]pyrimidin-5-yl]-3,4-difluoro-2-hydroxybenzamide
CID 139405747
5-[7-[2-[[5-chloro-2-[(2S,6S)-2,4,6-trimethylpiperazin-1-yl]-4-pyridinyl]amino]-2-oxoethyl]-3-methyl-4-oxopyrrolo[2,3-d]pyrimidin-5-yl]-3,4-difluoro-2-hydroxybenzamide
CID 148101900
(S)-5-(1-(2-((3-chloro-6-(2,4-dimethyl-piperazin-1-yl)-2-fluoropyridin-4-yl) amino)-2-oxoethyl)-4-oxo-1,4,6,7,8,9-hexahydropyrido [1,2-a]pyrrolo[2,3-d] pyrimidin-3-yl)-3,4-difluoro-2-hydroxy-benzamide
CID 152818064
3-Chloro-5-[7-[2-[(5-chloro-2-morpholin-4-yl-4-pyridinyl)amino]-2-oxoethyl]-3-methyl-4-oxopyrrolo[2,3-d]pyrimidin-5-yl]-2-hydroxybenzamide
CID 155222401

Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-[7-[2-[[5-chloro-2-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]-4-pyridinyl]amino]-2-oxoethyl]-3-methyl-4-oxo-2-(trifluoromethyl)pyrrolo[2,3-d]pyrimidin-5-yl]-2-hydroxybenzamide?
The IUPAC name of 3-chloro-5-[7-[2-[[5-chloro-2-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]-4-pyridinyl]amino]-2-oxoethyl]-3-methyl-4-oxo-2-(trifluoromethyl)pyrrolo[2,3-d]pyrimidin-5-yl]-2-hydroxybenzamide (CID 139405574) is 3-chloro-5-[7-[2-[[5-chloro-2-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]-4-pyridinyl]amino]-2-oxoethyl]-3-methyl-4-oxo-2-(trifluoromethyl)pyrrolo[2,3-d]pyrimidin-5-yl]-2-hydroxybenzamide.
What is the SMILES notation for 3-chloro-5-[7-[2-[[5-chloro-2-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]-4-pyridinyl]amino]-2-oxoethyl]-3-methyl-4-oxo-2-(trifluoromethyl)pyrrolo[2,3-d]pyrimidin-5-yl]-2-hydroxybenzamide?
The canonical SMILES for 3-chloro-5-[7-[2-[[5-chloro-2-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]-4-pyridinyl]amino]-2-oxoethyl]-3-methyl-4-oxo-2-(trifluoromethyl)pyrrolo[2,3-d]pyrimidin-5-yl]-2-hydroxybenzamide is C[C@H]1CN(C2COC2)CCN1c1cc(NC(=O)Cn2cc(-c3cc(Cl)c(O)c(C(N)=O)c3)c3c(=O)n(C)c(C(F)(F)F)nc32)c(Cl)cn1.
What is the InChIKey of 3-chloro-5-[7-[2-[[5-chloro-2-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]-4-pyridinyl]amino]-2-oxoethyl]-3-methyl-4-oxo-2-(trifluoromethyl)pyrrolo[2,3-d]pyrimidin-5-yl]-2-hydroxybenzamide?
The InChIKey is KEVLSWXLPHCNJR-AWEZNQCLSA-N. The full InChI is InChI=1S/C30H29Cl2F3N8O5/c1-14-9-41(16-12-48-13-16)3-4-43(14)22-7-21(20(32)8-37-22)38-23(44)11-42-10-18(15-5-17(26(36)46)25(45)19(31)6-15)24-27(42)39-29(30(33,34)35)40(2)28(24)47/h5-8,10,14,16,45H,3-4,9,11-13H2,1-2H3,(H2,36,46)(H,37,38,44)/t14-/m0/s1.
What are the key properties of 3-chloro-5-[7-[2-[[5-chloro-2-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]-4-pyridinyl]amino]-2-oxoethyl]-3-methyl-4-oxo-2-(trifluoromethyl)pyrrolo[2,3-d]pyrimidin-5-yl]-2-hydroxybenzamide?
3-chloro-5-[7-[2-[[5-chloro-2-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]-4-pyridinyl]amino]-2-oxoethyl]-3-methyl-4-oxo-2-(trifluoromethyl)pyrrolo[2,3-d]pyrimidin-5-yl]-2-hydroxybenzamide has a molecular weight of 709.51 g/mol, XLogP of 3.48, 7 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-[7-[2-[[5-chloro-2-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]-4-pyridinyl]amino]-2-oxoethyl]-3-methyl-4-oxo-2-(trifluoromethyl)pyrrolo[2,3-d]pyrimidin-5-yl]-2-hydroxybenzamide is sourced from PubChem (CID 139405574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).