3-chloro-5-[7-[2-(2-chloro-4-fluoro-5-morpholin-4-ylanilino)-2-oxoethyl]-3-methyl-4-oxopyrrolo[2,3-d]pyrimidin-5-yl]-2-hydroxybenzamide

C26H23Cl2FN6O5 — CID 155222403

IUPAC3-chloro-5-[7-[2-(2-chloro-4-fluoro-5-morpholin-4-ylanilino)-2-oxoethyl]-3-methyl-4-oxopyrrolo[2,3-d]pyrimidin-5-yl]-2-hydroxybenzamide
SMILESCn1cnc2c(c(-c3cc(Cl)c(O)c(C(N)=O)c3)cn2CC(=O)Nc2cc(N3CCOCC3)c(F)cc2Cl)c1=O
InChIInChI=1S/C26H23Cl2FN6O5/c1-33-12-31-25-22(26(33)39)15(13-6-14(24(30)38)23(37)17(28)7-13)10-35(25)11-21(36)32-19-9-20(18(29)8-16(19)27)34-2-4-40-5-3-34/h6-10,12,37H,2-5,11H2,1H3,(H2,30,38)(H,32,36)
InChIKeyWVIVBJMRTYLWPZ-UHFFFAOYSA-N
MW589.41 g/mol
LogP3.13
Rot. Bonds6

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

3-chloro-5-[7-[2-(2-chloro-4-fluoro-5-morpholin-4-ylanilino)-2-oxoethyl]-3-methyl-4-oxopyrrolo[2,3-d]pyrimidin-5-yl]-2-hydroxybenzamide (PubChem CID 155222403) has the molecular formula C26H23Cl2FN6O5 and a molecular weight of 589.41 g/mol. Its IUPAC name is 3-chloro-5-[7-[2-(2-chloro-4-fluoro-5-morpholin-4-ylanilino)-2-oxoethyl]-3-methyl-4-oxopyrrolo[2,3-d]pyrimidin-5-yl]-2-hydroxybenzamide.

Molecular Properties

Compound Name3-chloro-5-[7-[2-(2-chloro-4-fluoro-5-morpholin-4-ylanilino)-2-oxoethyl]-3-methyl-4-oxopyrrolo[2,3-d]pyrimidin-5-yl]-2-hydroxybenzamide
PubChem CID155222403
Molecular FormulaC26H23Cl2FN6O5
Molecular Weight589.41 g/mol
Exact Mass588.11
IUPAC Name3-chloro-5-[7-[2-(2-chloro-4-fluoro-5-morpholin-4-ylanilino)-2-oxoethyl]-3-methyl-4-oxopyrrolo[2,3-d]pyrimidin-5-yl]-2-hydroxybenzamide
SMILESCn1cnc2c(c(-c3cc(Cl)c(O)c(C(N)=O)c3)cn2CC(=O)Nc2cc(N3CCOCC3)c(F)cc2Cl)c1=O
InChIInChI=1S/C26H23Cl2FN6O5/c1-33-12-31-25-22(26(33)39)15(13-6-14(24(30)38)23(37)17(28)7-13)10-35(25)11-21(36)32-19-9-20(18(29)8-16(19)27)34-2-4-40-5-3-34/h6-10,12,37H,2-5,11H2,1H3,(H2,30,38)(H,32,36)
InChIKeyWVIVBJMRTYLWPZ-UHFFFAOYSA-N
XLogP3.13
TPSA144.71 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500589.41
LogP ≤ 53.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

3-chloro-5-[7-[2-[[5-chloro-2-[(3S)-3-methylmorpholin-4-yl]-4-pyridinyl]amino]-2-oxoethyl]-3-methyl-4-oxopyrrolo[2,3-d]pyrimidin-5-yl]-2-hydroxybenzamide
CID 155222418
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
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-[(3S)-3-methylmorpholin-4-yl]-4-pyridinyl]amino]-2-oxoethyl]-3-methyl-4-oxopyrrolo[2,3-d]pyrimidin-5-yl]-3-fluoro-2-hydroxybenzamide
CID 155222617
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-[methyl(2,2,2-trifluoroethyl)amino]-4-pyridinyl]amino]-2-oxoethyl]-3-methyl-4-oxopyrrolo[2,3-d]pyrimidin-5-yl]-2-hydroxybenzamide
CID 155222502
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
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-[[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
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
5-[7-[2-[[3-chloro-2-fluoro-6-[(3S)-3-methylmorpholin-4-yl]-4-pyridinyl]amino]-2-oxoethyl]-3-methyl-4-oxopyrrolo[2,3-d]pyrimidin-5-yl]-3-fluoro-2-hydroxybenzamide
CID 155222590

Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-[7-[2-(2-chloro-4-fluoro-5-morpholin-4-ylanilino)-2-oxoethyl]-3-methyl-4-oxopyrrolo[2,3-d]pyrimidin-5-yl]-2-hydroxybenzamide?
The IUPAC name of 3-chloro-5-[7-[2-(2-chloro-4-fluoro-5-morpholin-4-ylanilino)-2-oxoethyl]-3-methyl-4-oxopyrrolo[2,3-d]pyrimidin-5-yl]-2-hydroxybenzamide (CID 155222403) is 3-chloro-5-[7-[2-(2-chloro-4-fluoro-5-morpholin-4-ylanilino)-2-oxoethyl]-3-methyl-4-oxopyrrolo[2,3-d]pyrimidin-5-yl]-2-hydroxybenzamide.
What is the SMILES notation for 3-chloro-5-[7-[2-(2-chloro-4-fluoro-5-morpholin-4-ylanilino)-2-oxoethyl]-3-methyl-4-oxopyrrolo[2,3-d]pyrimidin-5-yl]-2-hydroxybenzamide?
The canonical SMILES for 3-chloro-5-[7-[2-(2-chloro-4-fluoro-5-morpholin-4-ylanilino)-2-oxoethyl]-3-methyl-4-oxopyrrolo[2,3-d]pyrimidin-5-yl]-2-hydroxybenzamide is Cn1cnc2c(c(-c3cc(Cl)c(O)c(C(N)=O)c3)cn2CC(=O)Nc2cc(N3CCOCC3)c(F)cc2Cl)c1=O.
What is the InChIKey of 3-chloro-5-[7-[2-(2-chloro-4-fluoro-5-morpholin-4-ylanilino)-2-oxoethyl]-3-methyl-4-oxopyrrolo[2,3-d]pyrimidin-5-yl]-2-hydroxybenzamide?
The InChIKey is WVIVBJMRTYLWPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23Cl2FN6O5/c1-33-12-31-25-22(26(33)39)15(13-6-14(24(30)38)23(37)17(28)7-13)10-35(25)11-21(36)32-19-9-20(18(29)8-16(19)27)34-2-4-40-5-3-34/h6-10,12,37H,2-5,11H2,1H3,(H2,30,38)(H,32,36).
What are the key properties of 3-chloro-5-[7-[2-(2-chloro-4-fluoro-5-morpholin-4-ylanilino)-2-oxoethyl]-3-methyl-4-oxopyrrolo[2,3-d]pyrimidin-5-yl]-2-hydroxybenzamide?
3-chloro-5-[7-[2-(2-chloro-4-fluoro-5-morpholin-4-ylanilino)-2-oxoethyl]-3-methyl-4-oxopyrrolo[2,3-d]pyrimidin-5-yl]-2-hydroxybenzamide has a molecular weight of 589.41 g/mol, XLogP of 3.13, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-[7-[2-(2-chloro-4-fluoro-5-morpholin-4-ylanilino)-2-oxoethyl]-3-methyl-4-oxopyrrolo[2,3-d]pyrimidin-5-yl]-2-hydroxybenzamide is sourced from PubChem (CID 155222403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).