N-(3-chloro-4-pyridinyl)-2-[5-(3,5-difluoro-4-hydroxyphenyl)-3-methyl-4-oxopyrrolo[2,3-d]pyrimidin-7-yl]acetamide

C20H14ClF2N5O3 — CID 171034122

IUPACN-(3-chloro-4-pyridinyl)-2-[5-(3,5-difluoro-4-hydroxyphenyl)-3-methyl-4-oxopyrrolo[2,3-d]pyrimidin-7-yl]acetamide
SMILESCn1cnc2c(c(-c3cc(F)c(O)c(F)c3)cn2CC(=O)Nc2ccncc2Cl)c1=O
InChIInChI=1S/C20H14ClF2N5O3/c1-27-9-25-19-17(20(27)31)11(10-4-13(22)18(30)14(23)5-10)7-28(19)8-16(29)26-15-2-3-24-6-12(15)21/h2-7,9,30H,8H2,1H3,(H,24,26,29)
InChIKeyBZOJZAMKEIOFOD-UHFFFAOYSA-N
MW445.81 g/mol
LogP3.07
Rot. Bonds4

About N-(3-chloro-4-pyridinyl)-2-[5-(3,5-difluoro-4-hydroxyphenyl)-3-methyl-4-oxopyrrolo[2,3-d]pyrimidin-7-yl]acetamide

N-(3-chloro-4-pyridinyl)-2-[5-(3,5-difluoro-4-hydroxyphenyl)-3-methyl-4-oxopyrrolo[2,3-d]pyrimidin-7-yl]acetamide (PubChem CID 171034122) has the molecular formula C20H14ClF2N5O3 and a molecular weight of 445.81 g/mol. Its IUPAC name is N-(3-chloro-4-pyridinyl)-2-[5-(3,5-difluoro-4-hydroxyphenyl)-3-methyl-4-oxopyrrolo[2,3-d]pyrimidin-7-yl]acetamide.

Molecular Properties

Compound NameN-(3-chloro-4-pyridinyl)-2-[5-(3,5-difluoro-4-hydroxyphenyl)-3-methyl-4-oxopyrrolo[2,3-d]pyrimidin-7-yl]acetamide
PubChem CID171034122
Molecular FormulaC20H14ClF2N5O3
Molecular Weight445.81 g/mol
Exact Mass445.08
IUPAC NameN-(3-chloro-4-pyridinyl)-2-[5-(3,5-difluoro-4-hydroxyphenyl)-3-methyl-4-oxopyrrolo[2,3-d]pyrimidin-7-yl]acetamide
SMILESCn1cnc2c(c(-c3cc(F)c(O)c(F)c3)cn2CC(=O)Nc2ccncc2Cl)c1=O
InChIInChI=1S/C20H14ClF2N5O3/c1-27-9-25-19-17(20(27)31)11(10-4-13(22)18(30)14(23)5-10)7-28(19)8-16(29)26-15-2-3-24-6-12(15)21/h2-7,9,30H,8H2,1H3,(H,24,26,29)
InChIKeyBZOJZAMKEIOFOD-UHFFFAOYSA-N
XLogP3.07
TPSA102.04 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.81
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

3-chloro-5-{7-[2-({5-chloro-2-[(3S)-3-methylmorpholin-4-yl]pyridin-4-yl}amino)-2-oxoethyl]-3-methyl-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidin-5-yl}-2-hydroxybenzamide
CID 155222418
acsmedchemlett.2c00502 OICR 9483A, 30
CID 139391065
5-[7-[2-[(5-Chloro-2-morpholin-4-yl-4-pyridinyl)amino]-2-oxoethyl]-3-methyl-4-oxopyrrolo[2,3-d]pyrimidin-5-yl]-2-hydroxybenzamide
CID 139405340
5-[7-[2-[[3-chloro-6-[(2S)-2,4-dimethylpiperazin-1-yl]-2-fluoro-4-pyridinyl]amino]-2-oxoethyl]-3-methyl-4-oxopyrrolo[2,3-d]pyrimidin-5-yl]-3-fluoro-2-hydroxybenzamide
CID 139405346
5-[7-[2-[[5-chloro-2-[(2S)-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 139405368
3-chloro-5-[7-[2-[[3-chloro-6-[(2S)-2,4-dimethylpiperazin-1-yl]-2-fluoro-4-pyridinyl]amino]-2-oxoethyl]-3-methyl-4-oxopyrrolo[2,3-d]pyrimidin-5-yl]-4-fluoro-2-hydroxybenzamide
CID 139405603
5-[7-[2-[[3-chloro-6-[(2S)-2,4-dimethylpiperazin-1-yl]-2-fluoro-4-pyridinyl]amino]-2-oxoethyl]-2-methoxy-3-methyl-4-oxopyrrolo[2,3-d]pyrimidin-5-yl]-3,4-difluoro-2-hydroxybenzamide
CID 139405747
5-[7-[2-[[5-chloro-2-[(2S,6S)-2,4,6-trimethylpiperazin-1-yl]-4-pyridinyl]amino]-2-oxoethyl]-3-methyl-4-oxopyrrolo[2,3-d]pyrimidin-5-yl]-3,4-difluoro-2-hydroxybenzamide
CID 148101900
(S)-5-(1-(2-((3-chloro-6-(2,4-dimethyl-piperazin-1-yl)-2-fluoropyridin-4-yl) amino)-2-oxoethyl)-4-oxo-1,4,6,7,8,9-hexahydropyrido [1,2-a]pyrrolo[2,3-d] pyrimidin-3-yl)-3,4-difluoro-2-hydroxy-benzamide
CID 152818064
3-Chloro-5-[7-[2-[(5-chloro-2-morpholin-4-yl-4-pyridinyl)amino]-2-oxoethyl]-3-methyl-4-oxopyrrolo[2,3-d]pyrimidin-5-yl]-2-hydroxybenzamide
CID 155222401
5-[7-[2-[[5-chloro-2-[(2S)-2,4-dimethylpiperazin-1-yl]-4-pyridinyl]amino]-2-oxoethyl]-3-methyl-4-oxopyrrolo[2,3-d]pyrimidin-5-yl]-3-fluoro-2-hydroxybenzamide
CID 155222415
5-[7-[2-[[5-chloro-2-[(2S)-2,4-dimethylpiperazin-1-yl]-4-pyridinyl]amino]-2-oxoethyl]-3-methyl-4-oxopyrrolo[2,3-d]pyrimidin-5-yl]-4-fluoro-2-hydroxybenzamide
CID 155222425

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-pyridinyl)-2-[5-(3,5-difluoro-4-hydroxyphenyl)-3-methyl-4-oxopyrrolo[2,3-d]pyrimidin-7-yl]acetamide?
The IUPAC name of N-(3-chloro-4-pyridinyl)-2-[5-(3,5-difluoro-4-hydroxyphenyl)-3-methyl-4-oxopyrrolo[2,3-d]pyrimidin-7-yl]acetamide (CID 171034122) is N-(3-chloro-4-pyridinyl)-2-[5-(3,5-difluoro-4-hydroxyphenyl)-3-methyl-4-oxopyrrolo[2,3-d]pyrimidin-7-yl]acetamide.
What is the SMILES notation for N-(3-chloro-4-pyridinyl)-2-[5-(3,5-difluoro-4-hydroxyphenyl)-3-methyl-4-oxopyrrolo[2,3-d]pyrimidin-7-yl]acetamide?
The canonical SMILES for N-(3-chloro-4-pyridinyl)-2-[5-(3,5-difluoro-4-hydroxyphenyl)-3-methyl-4-oxopyrrolo[2,3-d]pyrimidin-7-yl]acetamide is Cn1cnc2c(c(-c3cc(F)c(O)c(F)c3)cn2CC(=O)Nc2ccncc2Cl)c1=O.
What is the InChIKey of N-(3-chloro-4-pyridinyl)-2-[5-(3,5-difluoro-4-hydroxyphenyl)-3-methyl-4-oxopyrrolo[2,3-d]pyrimidin-7-yl]acetamide?
The InChIKey is BZOJZAMKEIOFOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14ClF2N5O3/c1-27-9-25-19-17(20(27)31)11(10-4-13(22)18(30)14(23)5-10)7-28(19)8-16(29)26-15-2-3-24-6-12(15)21/h2-7,9,30H,8H2,1H3,(H,24,26,29).
What are the key properties of N-(3-chloro-4-pyridinyl)-2-[5-(3,5-difluoro-4-hydroxyphenyl)-3-methyl-4-oxopyrrolo[2,3-d]pyrimidin-7-yl]acetamide?
N-(3-chloro-4-pyridinyl)-2-[5-(3,5-difluoro-4-hydroxyphenyl)-3-methyl-4-oxopyrrolo[2,3-d]pyrimidin-7-yl]acetamide has a molecular weight of 445.81 g/mol, XLogP of 3.07, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-pyridinyl)-2-[5-(3,5-difluoro-4-hydroxyphenyl)-3-methyl-4-oxopyrrolo[2,3-d]pyrimidin-7-yl]acetamide is sourced from PubChem (CID 171034122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).