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

C27H28Cl2N8O4 — CID 139405168

IUPAC3-chloro-5-[7-[2-[[5-chloro-2-[(2S)-2,4-dimethylpiperazin-1-yl]-4-pyridinyl]amino]-2-oxoethyl]-2-methyl-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-5-yl]-2-hydroxybenzamide
SMILESCc1nc2c(c(-c3cc(Cl)c(O)c(C(N)=O)c3)cn2CC(=O)Nc2cc(N3CCN(C)C[C@@H]3C)ncc2Cl)c(=O)[nH]1
InChIInChI=1S/C27H28Cl2N8O4/c1-13-10-35(3)4-5-37(13)21-8-20(19(29)9-31-21)34-22(38)12-36-11-17(23-26(36)32-14(2)33-27(23)41)15-6-16(25(30)40)24(39)18(28)7-15/h6-9,11,13,39H,4-5,10,12H2,1-3H3,(H2,30,40)(H,31,34,38)(H,32,33,41)/t13-/m0/s1
InChIKeyXUJQPABRTPOMNU-ZDUSSCGKSA-N
MW599.48 g/mol
LogP2.99
Rot. Bonds6

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

3-chloro-5-[7-[2-[[5-chloro-2-[(2S)-2,4-dimethylpiperazin-1-yl]-4-pyridinyl]amino]-2-oxoethyl]-2-methyl-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-5-yl]-2-hydroxybenzamide (PubChem CID 139405168) has the molecular formula C27H28Cl2N8O4 and a molecular weight of 599.48 g/mol. Its IUPAC name is 3-chloro-5-[7-[2-[[5-chloro-2-[(2S)-2,4-dimethylpiperazin-1-yl]-4-pyridinyl]amino]-2-oxoethyl]-2-methyl-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-5-yl]-2-hydroxybenzamide.

Molecular Properties

Compound Name3-chloro-5-[7-[2-[[5-chloro-2-[(2S)-2,4-dimethylpiperazin-1-yl]-4-pyridinyl]amino]-2-oxoethyl]-2-methyl-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-5-yl]-2-hydroxybenzamide
PubChem CID139405168
Molecular FormulaC27H28Cl2N8O4
Molecular Weight599.48 g/mol
Exact Mass598.16
IUPAC Name3-chloro-5-[7-[2-[[5-chloro-2-[(2S)-2,4-dimethylpiperazin-1-yl]-4-pyridinyl]amino]-2-oxoethyl]-2-methyl-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-5-yl]-2-hydroxybenzamide
SMILESCc1nc2c(c(-c3cc(Cl)c(O)c(C(N)=O)c3)cn2CC(=O)Nc2cc(N3CCN(C)C[C@@H]3C)ncc2Cl)c(=O)[nH]1
InChIInChI=1S/C27H28Cl2N8O4/c1-13-10-35(3)4-5-37(13)21-8-20(19(29)9-31-21)34-22(38)12-36-11-17(23-26(36)32-14(2)33-27(23)41)15-6-16(25(30)40)24(39)18(28)7-15/h6-9,11,13,39H,4-5,10,12H2,1-3H3,(H2,30,40)(H,31,34,38)(H,32,33,41)/t13-/m0/s1
InChIKeyXUJQPABRTPOMNU-ZDUSSCGKSA-N
XLogP2.99
TPSA162.47 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500599.48
LogP ≤ 52.99
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze 3-chloro-5-[7-[2-[[5-chloro-2-[(2S)-2,4-dimethylpiperazin-1-yl]-4-pyridinyl]amino]-2-oxoethyl]-2-methyl-4-oxo-3H-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-[(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-[[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-[(3S)-3-methylmorpholin-4-yl]-4-pyridinyl]amino]-2-oxoethyl]-3-methyl-4-oxopyrrolo[2,3-d]pyrimidin-5-yl]-2-hydroxybenzamide
CID 155222418
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
3-chloro-5-[7-[2-[[5-chloro-2-(3-methyl-3,8-diazabicyclo[3.2.1]octan-8-yl)-4-pyridinyl]amino]-2-oxoethyl]-3-methyl-4-oxo-2-(trifluoromethyl)pyrrolo[2,3-d]pyrimidin-5-yl]-2-hydroxybenzamide
CID 155222759
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-methoxy-4-pyridinyl)amino]-2-oxoethyl]-2,3-dimethyl-4-oxopyrrolo[2,3-d]pyrimidin-5-yl]-2-hydroxybenzamide
CID 155222572
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-(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

Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-[7-[2-[[5-chloro-2-[(2S)-2,4-dimethylpiperazin-1-yl]-4-pyridinyl]amino]-2-oxoethyl]-2-methyl-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-5-yl]-2-hydroxybenzamide?
The IUPAC name of 3-chloro-5-[7-[2-[[5-chloro-2-[(2S)-2,4-dimethylpiperazin-1-yl]-4-pyridinyl]amino]-2-oxoethyl]-2-methyl-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-5-yl]-2-hydroxybenzamide (CID 139405168) is 3-chloro-5-[7-[2-[[5-chloro-2-[(2S)-2,4-dimethylpiperazin-1-yl]-4-pyridinyl]amino]-2-oxoethyl]-2-methyl-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-5-yl]-2-hydroxybenzamide.
What is the SMILES notation for 3-chloro-5-[7-[2-[[5-chloro-2-[(2S)-2,4-dimethylpiperazin-1-yl]-4-pyridinyl]amino]-2-oxoethyl]-2-methyl-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-5-yl]-2-hydroxybenzamide?
The canonical SMILES for 3-chloro-5-[7-[2-[[5-chloro-2-[(2S)-2,4-dimethylpiperazin-1-yl]-4-pyridinyl]amino]-2-oxoethyl]-2-methyl-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-5-yl]-2-hydroxybenzamide is Cc1nc2c(c(-c3cc(Cl)c(O)c(C(N)=O)c3)cn2CC(=O)Nc2cc(N3CCN(C)C[C@@H]3C)ncc2Cl)c(=O)[nH]1.
What is the InChIKey of 3-chloro-5-[7-[2-[[5-chloro-2-[(2S)-2,4-dimethylpiperazin-1-yl]-4-pyridinyl]amino]-2-oxoethyl]-2-methyl-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-5-yl]-2-hydroxybenzamide?
The InChIKey is XUJQPABRTPOMNU-ZDUSSCGKSA-N. The full InChI is InChI=1S/C27H28Cl2N8O4/c1-13-10-35(3)4-5-37(13)21-8-20(19(29)9-31-21)34-22(38)12-36-11-17(23-26(36)32-14(2)33-27(23)41)15-6-16(25(30)40)24(39)18(28)7-15/h6-9,11,13,39H,4-5,10,12H2,1-3H3,(H2,30,40)(H,31,34,38)(H,32,33,41)/t13-/m0/s1.
What are the key properties of 3-chloro-5-[7-[2-[[5-chloro-2-[(2S)-2,4-dimethylpiperazin-1-yl]-4-pyridinyl]amino]-2-oxoethyl]-2-methyl-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-5-yl]-2-hydroxybenzamide?
3-chloro-5-[7-[2-[[5-chloro-2-[(2S)-2,4-dimethylpiperazin-1-yl]-4-pyridinyl]amino]-2-oxoethyl]-2-methyl-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-5-yl]-2-hydroxybenzamide has a molecular weight of 599.48 g/mol, XLogP of 2.99, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-[7-[2-[[5-chloro-2-[(2S)-2,4-dimethylpiperazin-1-yl]-4-pyridinyl]amino]-2-oxoethyl]-2-methyl-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-5-yl]-2-hydroxybenzamide is sourced from PubChem (CID 139405168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).