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

C26H25ClF2N8O4 — CID 155222597

IUPAC5-[7-[2-[[5-chloro-2-(4-methylpiperazin-1-yl)-4-pyridinyl]amino]-2-oxoethyl]-3-methyl-4-oxopyrrolo[2,3-d]pyrimidin-5-yl]-3,4-difluoro-2-hydroxybenzamide
SMILESCN1CCN(c2cc(NC(=O)Cn3cc(-c4cc(C(N)=O)c(O)c(F)c4F)c4c(=O)n(C)cnc43)c(Cl)cn2)CC1
InChIInChI=1S/C26H25ClF2N8O4/c1-34-3-5-36(6-4-34)18-8-17(16(27)9-31-18)33-19(38)11-37-10-15(20-25(37)32-12-35(2)26(20)41)13-7-14(24(30)40)23(39)22(29)21(13)28/h7-10,12,39H,3-6,11H2,1-2H3,(H2,30,40)(H,31,33,38)
InChIKeyICZASTKIMZUVTO-UHFFFAOYSA-N
MW586.99 g/mol
LogP1.92
Rot. Bonds6

About 5-[7-[2-[[5-chloro-2-(4-methylpiperazin-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-(4-methylpiperazin-1-yl)-4-pyridinyl]amino]-2-oxoethyl]-3-methyl-4-oxopyrrolo[2,3-d]pyrimidin-5-yl]-3,4-difluoro-2-hydroxybenzamide (PubChem CID 155222597) has the molecular formula C26H25ClF2N8O4 and a molecular weight of 586.99 g/mol. Its IUPAC name is 5-[7-[2-[[5-chloro-2-(4-methylpiperazin-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 Name5-[7-[2-[[5-chloro-2-(4-methylpiperazin-1-yl)-4-pyridinyl]amino]-2-oxoethyl]-3-methyl-4-oxopyrrolo[2,3-d]pyrimidin-5-yl]-3,4-difluoro-2-hydroxybenzamide
PubChem CID155222597
Molecular FormulaC26H25ClF2N8O4
Molecular Weight586.99 g/mol
Exact Mass586.17
IUPAC Name5-[7-[2-[[5-chloro-2-(4-methylpiperazin-1-yl)-4-pyridinyl]amino]-2-oxoethyl]-3-methyl-4-oxopyrrolo[2,3-d]pyrimidin-5-yl]-3,4-difluoro-2-hydroxybenzamide
SMILESCN1CCN(c2cc(NC(=O)Cn3cc(-c4cc(C(N)=O)c(O)c(F)c4F)c4c(=O)n(C)cnc43)c(Cl)cn2)CC1
InChIInChI=1S/C26H25ClF2N8O4/c1-34-3-5-36(6-4-34)18-8-17(16(27)9-31-18)33-19(38)11-37-10-15(20-25(37)32-12-35(2)26(20)41)13-7-14(24(30)40)23(39)22(29)21(13)28/h7-10,12,39H,3-6,11H2,1-2H3,(H2,30,40)(H,31,33,38)
InChIKeyICZASTKIMZUVTO-UHFFFAOYSA-N
XLogP1.92
TPSA151.61 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500586.99
LogP ≤ 51.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze 5-[7-[2-[[5-chloro-2-(4-methylpiperazin-1-yl)-4-pyridinyl]amino]-2-oxoethyl]-3-methyl-4-oxopyrrolo[2,3-d]pyrimidin-5-yl]-3,4-difluoro-2-hydroxybenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
5-[7-[2-[[5-chloro-2-(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 155222662
5-[7-[2-[[5-chloro-2-[3-(2,2,2-trifluoroethyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]-4-pyridinyl]amino]-2-oxoethyl]-3-methyl-4-oxopyrrolo[2,3-d]pyrimidin-5-yl]-3,4-difluoro-2-hydroxybenzamide
CID 139405758
5-[7-[2-[[5-chloro-2-[(2S)-4-cyclobutyl-2-methylpiperazin-1-yl]-4-pyridinyl]amino]-2-oxoethyl]-3-methyl-4-oxopyrrolo[2,3-d]pyrimidin-5-yl]-3,4-difluoro-2-hydroxybenzamide
CID 155222626
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
5-[7-[2-[[5-chloro-2-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-4-pyridinyl]amino]-2-oxoethyl]-3-methyl-4-oxopyrrolo[2,3-d]pyrimidin-5-yl]-3-fluoro-2-hydroxybenzamide
CID 139405245
3-chloro-5-[7-[2-[[5-chloro-2-[(3S)-3-fluoropyrrolidin-1-yl]-4-pyridinyl]amino]-2-oxoethyl]-3-methyl-4-oxopyrrolo[2,3-d]pyrimidin-5-yl]-2-hydroxybenzamide
CID 155222611
5-[7-[2-[[5-chloro-2-[(2S)-2,4-dimethylpiperazin-1-yl]-4-pyridinyl]amino]-2-oxoethyl]-3-methyl-4-oxo-2-(trifluoromethyl)pyrrolo[2,3-d]pyrimidin-5-yl]-3,4-difluoro-2-hydroxybenzamide
CID 155222702
3-chloro-5-[7-[2-[[5-chloro-2-(3-fluoropiperidin-1-yl)-4-pyridinyl]amino]-2-oxoethyl]-3-methyl-4-oxopyrrolo[2,3-d]pyrimidin-5-yl]-2-hydroxybenzamide
CID 155222452
3-chloro-5-[7-[2-[[5-chloro-2-(3,3,5,5-tetramethylpiperazin-1-yl)-4-pyridinyl]amino]-2-oxoethyl]-3-methyl-4-oxopyrrolo[2,3-d]pyrimidin-5-yl]-2-hydroxybenzamide
CID 155222589
3-chloro-5-[7-[2-[[5-chloro-2-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)-4-pyridinyl]amino]-2-oxoethyl]-3-methyl-4-oxopyrrolo[2,3-d]pyrimidin-5-yl]-2-hydroxybenzamide
CID 139405213
3-chloro-5-[7-[2-[[5-chloro-2-(1,3-dihydropyrrolo[3,4-c]pyridin-2-yl)-4-pyridinyl]amino]-2-oxoethyl]-3-methyl-4-oxopyrrolo[2,3-d]pyrimidin-5-yl]-2-hydroxybenzamide
CID 155222560

Frequently Asked Questions

What is the IUPAC name of 5-[7-[2-[[5-chloro-2-(4-methylpiperazin-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-(4-methylpiperazin-1-yl)-4-pyridinyl]amino]-2-oxoethyl]-3-methyl-4-oxopyrrolo[2,3-d]pyrimidin-5-yl]-3,4-difluoro-2-hydroxybenzamide (CID 155222597) is 5-[7-[2-[[5-chloro-2-(4-methylpiperazin-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-(4-methylpiperazin-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-(4-methylpiperazin-1-yl)-4-pyridinyl]amino]-2-oxoethyl]-3-methyl-4-oxopyrrolo[2,3-d]pyrimidin-5-yl]-3,4-difluoro-2-hydroxybenzamide is CN1CCN(c2cc(NC(=O)Cn3cc(-c4cc(C(N)=O)c(O)c(F)c4F)c4c(=O)n(C)cnc43)c(Cl)cn2)CC1.
What is the InChIKey of 5-[7-[2-[[5-chloro-2-(4-methylpiperazin-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 ICZASTKIMZUVTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25ClF2N8O4/c1-34-3-5-36(6-4-34)18-8-17(16(27)9-31-18)33-19(38)11-37-10-15(20-25(37)32-12-35(2)26(20)41)13-7-14(24(30)40)23(39)22(29)21(13)28/h7-10,12,39H,3-6,11H2,1-2H3,(H2,30,40)(H,31,33,38).
What are the key properties of 5-[7-[2-[[5-chloro-2-(4-methylpiperazin-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-(4-methylpiperazin-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 586.99 g/mol, XLogP of 1.92, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[7-[2-[[5-chloro-2-(4-methylpiperazin-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 155222597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).