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

C21H17ClN6O4 — CID 139391065

IUPAC5-[7-[2-[(3-chloro-4-pyridinyl)amino]-2-oxoethyl]-3-methyl-4-oxopyrrolo[2,3-d]pyrimidin-5-yl]-2-hydroxybenzamide
SMILESCn1cnc2c(c(-c3ccc(O)c(C(N)=O)c3)cn2CC(=O)Nc2ccncc2Cl)c1=O
InChIInChI=1S/C21H17ClN6O4/c1-27-10-25-20-18(21(27)32)13(11-2-3-16(29)12(6-11)19(23)31)8-28(20)9-17(30)26-15-4-5-24-7-14(15)22/h2-8,10,29H,9H2,1H3,(H2,23,31)(H,24,26,30)
InChIKeyDLIGCSLDHRTYSK-UHFFFAOYSA-N
MW452.86 g/mol
LogP1.89
Rot. Bonds5

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

5-[7-[2-[(3-chloro-4-pyridinyl)amino]-2-oxoethyl]-3-methyl-4-oxopyrrolo[2,3-d]pyrimidin-5-yl]-2-hydroxybenzamide (PubChem CID 139391065) has the molecular formula C21H17ClN6O4 and a molecular weight of 452.86 g/mol. Its IUPAC name is 5-[7-[2-[(3-chloro-4-pyridinyl)amino]-2-oxoethyl]-3-methyl-4-oxopyrrolo[2,3-d]pyrimidin-5-yl]-2-hydroxybenzamide.

Molecular Properties

Compound Name5-[7-[2-[(3-chloro-4-pyridinyl)amino]-2-oxoethyl]-3-methyl-4-oxopyrrolo[2,3-d]pyrimidin-5-yl]-2-hydroxybenzamide
PubChem CID139391065
Molecular FormulaC21H17ClN6O4
Molecular Weight452.86 g/mol
Exact Mass452.10
IUPAC Name5-[7-[2-[(3-chloro-4-pyridinyl)amino]-2-oxoethyl]-3-methyl-4-oxopyrrolo[2,3-d]pyrimidin-5-yl]-2-hydroxybenzamide
SMILESCn1cnc2c(c(-c3ccc(O)c(C(N)=O)c3)cn2CC(=O)Nc2ccncc2Cl)c1=O
InChIInChI=1S/C21H17ClN6O4/c1-27-10-25-20-18(21(27)32)13(11-2-3-16(29)12(6-11)19(23)31)8-28(20)9-17(30)26-15-4-5-24-7-14(15)22/h2-8,10,29H,9H2,1H3,(H2,23,31)(H,24,26,30)
InChIKeyDLIGCSLDHRTYSK-UHFFFAOYSA-N
XLogP1.89
TPSA145.13 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.86
LogP ≤ 51.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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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
N-(3-chloropyridin-4-yl)-2-[5-(3-cyano-4-hydroxyphenyl)-3-methyl-4-oxo-3,4-dihydro-7H-pyrrolo[2,3-d]pyrimidin-7-yl]acetamide
CID 162640219
3-chloro-5-{7-[2-({5-chloro-2-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]pyridin-4-yl}amino)-2-oxoethyl]-3-methyl-4-oxo-2-(trifluoromethyl)-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidin-5-yl}-2-hydroxybenzamide
CID 139405574
6-(3-chloro-5-methylphenyl)-3-(3-hydroxyphenyl)-5-[[methyl-[[(2S)-pyrrolidin-2-yl]methyl]amino]methyl]pyrido[2,3-d]pyrimidin-4-one
CID 124167875
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
6-[3-chloro-5-(hydroxymethyl)phenyl]-3-(3-hydroxyphenyl)-5-[[methyl-[[(2S)-pyrrolidin-2-yl]methyl]amino]methyl]pyrido[2,3-d]pyrimidin-4-one
CID 140762358

Frequently Asked Questions

What is the IUPAC name of 5-[7-[2-[(3-chloro-4-pyridinyl)amino]-2-oxoethyl]-3-methyl-4-oxopyrrolo[2,3-d]pyrimidin-5-yl]-2-hydroxybenzamide?
The IUPAC name of 5-[7-[2-[(3-chloro-4-pyridinyl)amino]-2-oxoethyl]-3-methyl-4-oxopyrrolo[2,3-d]pyrimidin-5-yl]-2-hydroxybenzamide (CID 139391065) is 5-[7-[2-[(3-chloro-4-pyridinyl)amino]-2-oxoethyl]-3-methyl-4-oxopyrrolo[2,3-d]pyrimidin-5-yl]-2-hydroxybenzamide.
What is the SMILES notation for 5-[7-[2-[(3-chloro-4-pyridinyl)amino]-2-oxoethyl]-3-methyl-4-oxopyrrolo[2,3-d]pyrimidin-5-yl]-2-hydroxybenzamide?
The canonical SMILES for 5-[7-[2-[(3-chloro-4-pyridinyl)amino]-2-oxoethyl]-3-methyl-4-oxopyrrolo[2,3-d]pyrimidin-5-yl]-2-hydroxybenzamide is Cn1cnc2c(c(-c3ccc(O)c(C(N)=O)c3)cn2CC(=O)Nc2ccncc2Cl)c1=O.
What is the InChIKey of 5-[7-[2-[(3-chloro-4-pyridinyl)amino]-2-oxoethyl]-3-methyl-4-oxopyrrolo[2,3-d]pyrimidin-5-yl]-2-hydroxybenzamide?
The InChIKey is DLIGCSLDHRTYSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClN6O4/c1-27-10-25-20-18(21(27)32)13(11-2-3-16(29)12(6-11)19(23)31)8-28(20)9-17(30)26-15-4-5-24-7-14(15)22/h2-8,10,29H,9H2,1H3,(H2,23,31)(H,24,26,30).
What are the key properties of 5-[7-[2-[(3-chloro-4-pyridinyl)amino]-2-oxoethyl]-3-methyl-4-oxopyrrolo[2,3-d]pyrimidin-5-yl]-2-hydroxybenzamide?
5-[7-[2-[(3-chloro-4-pyridinyl)amino]-2-oxoethyl]-3-methyl-4-oxopyrrolo[2,3-d]pyrimidin-5-yl]-2-hydroxybenzamide has a molecular weight of 452.86 g/mol, XLogP of 1.89, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[7-[2-[(3-chloro-4-pyridinyl)amino]-2-oxoethyl]-3-methyl-4-oxopyrrolo[2,3-d]pyrimidin-5-yl]-2-hydroxybenzamide is sourced from PubChem (CID 139391065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).