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

C25H22Cl2FN7O4 — CID 155222611

IUPAC3-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
SMILESCn1cnc2c(c(-c3cc(Cl)c(O)c(C(N)=O)c3)cn2CC(=O)Nc2cc(N3CC[C@H](F)C3)ncc2Cl)c1=O
InChIInChI=1S/C25H22Cl2FN7O4/c1-33-11-31-24-21(25(33)39)15(12-4-14(23(29)38)22(37)16(26)5-12)9-35(24)10-20(36)32-18-6-19(30-7-17(18)27)34-3-2-13(28)8-34/h4-7,9,11,13,37H,2-3,8,10H2,1H3,(H2,29,38)(H,30,32,36)/t13-/m0/s1
InChIKeyDWESICSMNGNRJU-ZDUSSCGKSA-N
MW574.40 g/mol
LogP3.10
Rot. Bonds6

About 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

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 (PubChem CID 155222611) has the molecular formula C25H22Cl2FN7O4 and a molecular weight of 574.40 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-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
PubChem CID155222611
Molecular FormulaC25H22Cl2FN7O4
Molecular Weight574.40 g/mol
Exact Mass573.11
IUPAC Name3-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
SMILESCn1cnc2c(c(-c3cc(Cl)c(O)c(C(N)=O)c3)cn2CC(=O)Nc2cc(N3CC[C@H](F)C3)ncc2Cl)c1=O
InChIInChI=1S/C25H22Cl2FN7O4/c1-33-11-31-24-21(25(33)39)15(12-4-14(23(29)38)22(37)16(26)5-12)9-35(24)10-20(36)32-18-6-19(30-7-17(18)27)34-3-2-13(28)8-34/h4-7,9,11,13,37H,2-3,8,10H2,1H3,(H2,29,38)(H,30,32,36)/t13-/m0/s1
InChIKeyDWESICSMNGNRJU-ZDUSSCGKSA-N
XLogP3.10
TPSA148.37 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500574.40
LogP ≤ 53.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

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-(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-(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-(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-(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
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-(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
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
5-[7-[2-[[5-chloro-2-(4-methylpiperazin-1-yl)-4-pyridinyl]amino]-2-oxoethyl]-3-methyl-4-oxopyrrolo[2,3-d]pyrimidin-5-yl]-3,4-difluoro-2-hydroxybenzamide
CID 155222597

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cn1cnc2c(c(-c3cc(Cl)c(O)c(C(N)=O)c3)cn2CC(=O)Nc2cc(N3CC[C@H](F)C3)ncc2Cl)c1=O.
What is the InChIKey of 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?
The InChIKey is DWESICSMNGNRJU-ZDUSSCGKSA-N. The full InChI is InChI=1S/C25H22Cl2FN7O4/c1-33-11-31-24-21(25(33)39)15(12-4-14(23(29)38)22(37)16(26)5-12)9-35(24)10-20(36)32-18-6-19(30-7-17(18)27)34-3-2-13(28)8-34/h4-7,9,11,13,37H,2-3,8,10H2,1H3,(H2,29,38)(H,30,32,36)/t13-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 574.40 g/mol, XLogP of 3.10, 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-[[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 is sourced from PubChem (CID 155222611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).