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

C24H23Cl2N7O5 — CID 155222466

IUPAC3-chloro-5-[7-[2-[[5-chloro-2-[[(2S)-1-hydroxypropan-2-yl]amino]-4-pyridinyl]amino]-2-oxoethyl]-3-methyl-4-oxopyrrolo[2,3-d]pyrimidin-5-yl]-2-hydroxybenzamide
SMILESC[C@@H](CO)Nc1cc(NC(=O)Cn2cc(-c3cc(Cl)c(O)c(C(N)=O)c3)c3c(=O)n(C)cnc32)c(Cl)cn1
InChIInChI=1S/C24H23Cl2N7O5/c1-11(9-34)30-18-5-17(16(26)6-28-18)31-19(35)8-33-7-14(20-23(33)29-10-32(2)24(20)38)12-3-13(22(27)37)21(36)15(25)4-12/h3-7,10-11,34,36H,8-9H2,1-2H3,(H2,27,37)(H2,28,30,31,35)/t11-/m0/s1
InChIKeyBCJSUNRUDKYXMR-NSHDSACASA-N
MW560.40 g/mol
LogP2.34
Rot. Bonds8

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

3-chloro-5-[7-[2-[[5-chloro-2-[[(2S)-1-hydroxypropan-2-yl]amino]-4-pyridinyl]amino]-2-oxoethyl]-3-methyl-4-oxopyrrolo[2,3-d]pyrimidin-5-yl]-2-hydroxybenzamide (PubChem CID 155222466) has the molecular formula C24H23Cl2N7O5 and a molecular weight of 560.40 g/mol. Its IUPAC name is 3-chloro-5-[7-[2-[[5-chloro-2-[[(2S)-1-hydroxypropan-2-yl]amino]-4-pyridinyl]amino]-2-oxoethyl]-3-methyl-4-oxopyrrolo[2,3-d]pyrimidin-5-yl]-2-hydroxybenzamide.

Molecular Properties

Compound Name3-chloro-5-[7-[2-[[5-chloro-2-[[(2S)-1-hydroxypropan-2-yl]amino]-4-pyridinyl]amino]-2-oxoethyl]-3-methyl-4-oxopyrrolo[2,3-d]pyrimidin-5-yl]-2-hydroxybenzamide
PubChem CID155222466
Molecular FormulaC24H23Cl2N7O5
Molecular Weight560.40 g/mol
Exact Mass559.11
IUPAC Name3-chloro-5-[7-[2-[[5-chloro-2-[[(2S)-1-hydroxypropan-2-yl]amino]-4-pyridinyl]amino]-2-oxoethyl]-3-methyl-4-oxopyrrolo[2,3-d]pyrimidin-5-yl]-2-hydroxybenzamide
SMILESC[C@@H](CO)Nc1cc(NC(=O)Cn2cc(-c3cc(Cl)c(O)c(C(N)=O)c3)c3c(=O)n(C)cnc32)c(Cl)cn1
InChIInChI=1S/C24H23Cl2N7O5/c1-11(9-34)30-18-5-17(16(26)6-28-18)31-19(35)8-33-7-14(20-23(33)29-10-32(2)24(20)38)12-3-13(22(27)37)21(36)15(25)4-12/h3-7,10-11,34,36H,8-9H2,1-2H3,(H2,27,37)(H2,28,30,31,35)/t11-/m0/s1
InChIKeyBCJSUNRUDKYXMR-NSHDSACASA-N
XLogP2.34
TPSA177.39 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.40
LogP ≤ 52.34
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

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

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Launch Full Analysis

Related Compounds

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-[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-(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-(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-[(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-[(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-methoxy-4-pyridinyl)amino]-2-oxoethyl]-3-methyl-4-oxopyrrolo[2,3-d]pyrimidin-5-yl]-3-fluoro-2-hydroxybenzamide
CID 139405322
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
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-(3-fluoropiperidin-1-yl)-4-pyridinyl]amino]-2-oxoethyl]-3-methyl-4-oxopyrrolo[2,3-d]pyrimidin-5-yl]-2-hydroxybenzamide
CID 155222452
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-(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

Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-[7-[2-[[5-chloro-2-[[(2S)-1-hydroxypropan-2-yl]amino]-4-pyridinyl]amino]-2-oxoethyl]-3-methyl-4-oxopyrrolo[2,3-d]pyrimidin-5-yl]-2-hydroxybenzamide?
The IUPAC name of 3-chloro-5-[7-[2-[[5-chloro-2-[[(2S)-1-hydroxypropan-2-yl]amino]-4-pyridinyl]amino]-2-oxoethyl]-3-methyl-4-oxopyrrolo[2,3-d]pyrimidin-5-yl]-2-hydroxybenzamide (CID 155222466) is 3-chloro-5-[7-[2-[[5-chloro-2-[[(2S)-1-hydroxypropan-2-yl]amino]-4-pyridinyl]amino]-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-[[5-chloro-2-[[(2S)-1-hydroxypropan-2-yl]amino]-4-pyridinyl]amino]-2-oxoethyl]-3-methyl-4-oxopyrrolo[2,3-d]pyrimidin-5-yl]-2-hydroxybenzamide?
The canonical SMILES for 3-chloro-5-[7-[2-[[5-chloro-2-[[(2S)-1-hydroxypropan-2-yl]amino]-4-pyridinyl]amino]-2-oxoethyl]-3-methyl-4-oxopyrrolo[2,3-d]pyrimidin-5-yl]-2-hydroxybenzamide is C[C@@H](CO)Nc1cc(NC(=O)Cn2cc(-c3cc(Cl)c(O)c(C(N)=O)c3)c3c(=O)n(C)cnc32)c(Cl)cn1.
What is the InChIKey of 3-chloro-5-[7-[2-[[5-chloro-2-[[(2S)-1-hydroxypropan-2-yl]amino]-4-pyridinyl]amino]-2-oxoethyl]-3-methyl-4-oxopyrrolo[2,3-d]pyrimidin-5-yl]-2-hydroxybenzamide?
The InChIKey is BCJSUNRUDKYXMR-NSHDSACASA-N. The full InChI is InChI=1S/C24H23Cl2N7O5/c1-11(9-34)30-18-5-17(16(26)6-28-18)31-19(35)8-33-7-14(20-23(33)29-10-32(2)24(20)38)12-3-13(22(27)37)21(36)15(25)4-12/h3-7,10-11,34,36H,8-9H2,1-2H3,(H2,27,37)(H2,28,30,31,35)/t11-/m0/s1.
What are the key properties of 3-chloro-5-[7-[2-[[5-chloro-2-[[(2S)-1-hydroxypropan-2-yl]amino]-4-pyridinyl]amino]-2-oxoethyl]-3-methyl-4-oxopyrrolo[2,3-d]pyrimidin-5-yl]-2-hydroxybenzamide?
3-chloro-5-[7-[2-[[5-chloro-2-[[(2S)-1-hydroxypropan-2-yl]amino]-4-pyridinyl]amino]-2-oxoethyl]-3-methyl-4-oxopyrrolo[2,3-d]pyrimidin-5-yl]-2-hydroxybenzamide has a molecular weight of 560.40 g/mol, XLogP of 2.34, 8 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-[7-[2-[[5-chloro-2-[[(2S)-1-hydroxypropan-2-yl]amino]-4-pyridinyl]amino]-2-oxoethyl]-3-methyl-4-oxopyrrolo[2,3-d]pyrimidin-5-yl]-2-hydroxybenzamide is sourced from PubChem (CID 155222466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).