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

C20H15ClFN5O3 — CID 171034121

IUPACN-(3-chloro-4-pyridinyl)-2-[5-(3-fluoro-4-hydroxyphenyl)-3-methyl-4-oxopyrrolo[2,3-d]pyrimidin-7-yl]acetamide
SMILESCn1cnc2c(c(-c3ccc(O)c(F)c3)cn2CC(=O)Nc2ccncc2Cl)c1=O
InChIInChI=1S/C20H15ClFN5O3/c1-26-10-24-19-18(20(26)30)12(11-2-3-16(28)14(22)6-11)8-27(19)9-17(29)25-15-4-5-23-7-13(15)21/h2-8,10,28H,9H2,1H3,(H,23,25,29)
InChIKeyHFNFKGFWZYRADC-UHFFFAOYSA-N
MW427.82 g/mol
LogP2.93
Rot. Bonds4

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

N-(3-chloro-4-pyridinyl)-2-[5-(3-fluoro-4-hydroxyphenyl)-3-methyl-4-oxopyrrolo[2,3-d]pyrimidin-7-yl]acetamide (PubChem CID 171034121) has the molecular formula C20H15ClFN5O3 and a molecular weight of 427.82 g/mol. Its IUPAC name is N-(3-chloro-4-pyridinyl)-2-[5-(3-fluoro-4-hydroxyphenyl)-3-methyl-4-oxopyrrolo[2,3-d]pyrimidin-7-yl]acetamide.

Molecular Properties

Compound NameN-(3-chloro-4-pyridinyl)-2-[5-(3-fluoro-4-hydroxyphenyl)-3-methyl-4-oxopyrrolo[2,3-d]pyrimidin-7-yl]acetamide
PubChem CID171034121
Molecular FormulaC20H15ClFN5O3
Molecular Weight427.82 g/mol
Exact Mass427.08
IUPAC NameN-(3-chloro-4-pyridinyl)-2-[5-(3-fluoro-4-hydroxyphenyl)-3-methyl-4-oxopyrrolo[2,3-d]pyrimidin-7-yl]acetamide
SMILESCn1cnc2c(c(-c3ccc(O)c(F)c3)cn2CC(=O)Nc2ccncc2Cl)c1=O
InChIInChI=1S/C20H15ClFN5O3/c1-26-10-24-19-18(20(26)30)12(11-2-3-16(28)14(22)6-11)8-27(19)9-17(29)25-15-4-5-23-7-13(15)21/h2-8,10,28H,9H2,1H3,(H,23,25,29)
InChIKeyHFNFKGFWZYRADC-UHFFFAOYSA-N
XLogP2.93
TPSA102.04 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.82
LogP ≤ 52.93
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-fluoro-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-fluoro-4-hydroxyphenyl)-3-methyl-4-oxopyrrolo[2,3-d]pyrimidin-7-yl]acetamide (CID 171034121) is N-(3-chloro-4-pyridinyl)-2-[5-(3-fluoro-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-fluoro-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-fluoro-4-hydroxyphenyl)-3-methyl-4-oxopyrrolo[2,3-d]pyrimidin-7-yl]acetamide is Cn1cnc2c(c(-c3ccc(O)c(F)c3)cn2CC(=O)Nc2ccncc2Cl)c1=O.
What is the InChIKey of N-(3-chloro-4-pyridinyl)-2-[5-(3-fluoro-4-hydroxyphenyl)-3-methyl-4-oxopyrrolo[2,3-d]pyrimidin-7-yl]acetamide?
The InChIKey is HFNFKGFWZYRADC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15ClFN5O3/c1-26-10-24-19-18(20(26)30)12(11-2-3-16(28)14(22)6-11)8-27(19)9-17(29)25-15-4-5-23-7-13(15)21/h2-8,10,28H,9H2,1H3,(H,23,25,29).
What are the key properties of N-(3-chloro-4-pyridinyl)-2-[5-(3-fluoro-4-hydroxyphenyl)-3-methyl-4-oxopyrrolo[2,3-d]pyrimidin-7-yl]acetamide?
N-(3-chloro-4-pyridinyl)-2-[5-(3-fluoro-4-hydroxyphenyl)-3-methyl-4-oxopyrrolo[2,3-d]pyrimidin-7-yl]acetamide has a molecular weight of 427.82 g/mol, XLogP of 2.93, 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-fluoro-4-hydroxyphenyl)-3-methyl-4-oxopyrrolo[2,3-d]pyrimidin-7-yl]acetamide is sourced from PubChem (CID 171034121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).