5-[7-[2-[[5-chloro-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-4-pyridinyl]amino]-2-oxoethyl]-3-methyl-4-oxopyrrolo[2,3-d]pyrimidin-5-yl]-2-hydroxy-3-methoxybenzamide

C28H28ClN7O6 — CID 155222609

IUPAC5-[7-[2-[[5-chloro-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-4-pyridinyl]amino]-2-oxoethyl]-3-methyl-4-oxopyrrolo[2,3-d]pyrimidin-5-yl]-2-hydroxy-3-methoxybenzamide
SMILESCOc1cc(-c2cn(CC(=O)Nc3cc(N4CC5CCC(C4)O5)ncc3Cl)c3ncn(C)c(=O)c23)cc(C(N)=O)c1O
InChIInChI=1S/C28H28ClN7O6/c1-34-13-32-27-24(28(34)40)18(14-5-17(26(30)39)25(38)21(6-14)41-2)11-36(27)12-23(37)33-20-7-22(31-8-19(20)29)35-9-15-3-4-16(10-35)42-15/h5-8,11,13,15-16,38H,3-4,9-10,12H2,1-2H3,(H2,30,39)(H,31,33,37)
InChIKeyKWQLQWOYDZCXTK-UHFFFAOYSA-N
MW594.03 g/mol
LogP2.27
Rot. Bonds7

About 5-[7-[2-[[5-chloro-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-4-pyridinyl]amino]-2-oxoethyl]-3-methyl-4-oxopyrrolo[2,3-d]pyrimidin-5-yl]-2-hydroxy-3-methoxybenzamide

5-[7-[2-[[5-chloro-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-4-pyridinyl]amino]-2-oxoethyl]-3-methyl-4-oxopyrrolo[2,3-d]pyrimidin-5-yl]-2-hydroxy-3-methoxybenzamide (PubChem CID 155222609) has the molecular formula C28H28ClN7O6 and a molecular weight of 594.03 g/mol. Its IUPAC name is 5-[7-[2-[[5-chloro-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-4-pyridinyl]amino]-2-oxoethyl]-3-methyl-4-oxopyrrolo[2,3-d]pyrimidin-5-yl]-2-hydroxy-3-methoxybenzamide.

Molecular Properties

Compound Name5-[7-[2-[[5-chloro-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-4-pyridinyl]amino]-2-oxoethyl]-3-methyl-4-oxopyrrolo[2,3-d]pyrimidin-5-yl]-2-hydroxy-3-methoxybenzamide
PubChem CID155222609
Molecular FormulaC28H28ClN7O6
Molecular Weight594.03 g/mol
Exact Mass593.18
IUPAC Name5-[7-[2-[[5-chloro-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-4-pyridinyl]amino]-2-oxoethyl]-3-methyl-4-oxopyrrolo[2,3-d]pyrimidin-5-yl]-2-hydroxy-3-methoxybenzamide
SMILESCOc1cc(-c2cn(CC(=O)Nc3cc(N4CC5CCC(C4)O5)ncc3Cl)c3ncn(C)c(=O)c23)cc(C(N)=O)c1O
InChIInChI=1S/C28H28ClN7O6/c1-34-13-32-27-24(28(34)40)18(14-5-17(26(30)39)25(38)21(6-14)41-2)11-36(27)12-23(37)33-20-7-22(31-8-19(20)29)35-9-15-3-4-16(10-35)42-15/h5-8,11,13,15-16,38H,3-4,9-10,12H2,1-2H3,(H2,30,39)(H,31,33,37)
InChIKeyKWQLQWOYDZCXTK-UHFFFAOYSA-N
XLogP2.27
TPSA166.83 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.03
LogP ≤ 52.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze 5-[7-[2-[[5-chloro-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-4-pyridinyl]amino]-2-oxoethyl]-3-methyl-4-oxopyrrolo[2,3-d]pyrimidin-5-yl]-2-hydroxy-3-methoxybenzamide with MolForge

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Related Compounds

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-[(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-(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-(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-(2-propan-2-ylmorpholin-4-yl)-4-pyridinyl]amino]-2-oxoethyl]-3-methyl-4-oxopyrrolo[2,3-d]pyrimidin-5-yl]-2-hydroxybenzamide
CID 155222517
5-[7-[2-[(5-chloro-2-methoxy-4-pyridinyl)amino]-2-oxoethyl]-3-methyl-4-oxopyrrolo[2,3-d]pyrimidin-5-yl]-3-fluoro-2-hydroxybenzamide
CID 139405322
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
3-chloro-5-[7-[2-[[5-chloro-2-[(2S)-2-methylpyrrolidin-1-yl]-4-pyridinyl]amino]-2-oxoethyl]-3-methyl-4-oxopyrrolo[2,3-d]pyrimidin-5-yl]-2-hydroxybenzamide
CID 155222639
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
5-[7-[2-[[2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-5-chloro-4-pyridinyl]amino]-2-oxoethyl]-3-methyl-4-oxopyrrolo[2,3-d]pyrimidin-5-yl]-3-chloro-2-hydroxybenzamide
CID 155222700
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

Frequently Asked Questions

What is the IUPAC name of 5-[7-[2-[[5-chloro-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-4-pyridinyl]amino]-2-oxoethyl]-3-methyl-4-oxopyrrolo[2,3-d]pyrimidin-5-yl]-2-hydroxy-3-methoxybenzamide?
The IUPAC name of 5-[7-[2-[[5-chloro-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-4-pyridinyl]amino]-2-oxoethyl]-3-methyl-4-oxopyrrolo[2,3-d]pyrimidin-5-yl]-2-hydroxy-3-methoxybenzamide (CID 155222609) is 5-[7-[2-[[5-chloro-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-4-pyridinyl]amino]-2-oxoethyl]-3-methyl-4-oxopyrrolo[2,3-d]pyrimidin-5-yl]-2-hydroxy-3-methoxybenzamide.
What is the SMILES notation for 5-[7-[2-[[5-chloro-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-4-pyridinyl]amino]-2-oxoethyl]-3-methyl-4-oxopyrrolo[2,3-d]pyrimidin-5-yl]-2-hydroxy-3-methoxybenzamide?
The canonical SMILES for 5-[7-[2-[[5-chloro-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-4-pyridinyl]amino]-2-oxoethyl]-3-methyl-4-oxopyrrolo[2,3-d]pyrimidin-5-yl]-2-hydroxy-3-methoxybenzamide is COc1cc(-c2cn(CC(=O)Nc3cc(N4CC5CCC(C4)O5)ncc3Cl)c3ncn(C)c(=O)c23)cc(C(N)=O)c1O.
What is the InChIKey of 5-[7-[2-[[5-chloro-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-4-pyridinyl]amino]-2-oxoethyl]-3-methyl-4-oxopyrrolo[2,3-d]pyrimidin-5-yl]-2-hydroxy-3-methoxybenzamide?
The InChIKey is KWQLQWOYDZCXTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28ClN7O6/c1-34-13-32-27-24(28(34)40)18(14-5-17(26(30)39)25(38)21(6-14)41-2)11-36(27)12-23(37)33-20-7-22(31-8-19(20)29)35-9-15-3-4-16(10-35)42-15/h5-8,11,13,15-16,38H,3-4,9-10,12H2,1-2H3,(H2,30,39)(H,31,33,37).
What are the key properties of 5-[7-[2-[[5-chloro-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-4-pyridinyl]amino]-2-oxoethyl]-3-methyl-4-oxopyrrolo[2,3-d]pyrimidin-5-yl]-2-hydroxy-3-methoxybenzamide?
5-[7-[2-[[5-chloro-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-4-pyridinyl]amino]-2-oxoethyl]-3-methyl-4-oxopyrrolo[2,3-d]pyrimidin-5-yl]-2-hydroxy-3-methoxybenzamide has a molecular weight of 594.03 g/mol, XLogP of 2.27, 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-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-4-pyridinyl]amino]-2-oxoethyl]-3-methyl-4-oxopyrrolo[2,3-d]pyrimidin-5-yl]-2-hydroxy-3-methoxybenzamide is sourced from PubChem (CID 155222609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).