[4-[(6-fluoro-1H-isoindol-5-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-(4-methylpiperazin-1-yl)methanone

C20H20FN7O — CID 159126507

IUPAC[4-[(6-fluoro-1H-isoindol-5-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-(4-methylpiperazin-1-yl)methanone
SMILESCN1CCN(C(=O)c2c[nH]c3ncnc(Nc4cc5c(cc4F)CN=C5)c23)CC1
InChIInChI=1S/C20H20FN7O/c1-27-2-4-28(5-3-27)20(29)14-10-23-18-17(14)19(25-11-24-18)26-16-7-13-9-22-8-12(13)6-15(16)21/h6-7,9-11H,2-5,8H2,1H3,(H2,23,24,25,26)
InChIKeyCDXTXEHHXNYXPM-UHFFFAOYSA-N
MW393.43 g/mol
LogP2.16
Rot. Bonds3

About [4-[(6-fluoro-1H-isoindol-5-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-(4-methylpiperazin-1-yl)methanone

[4-[(6-fluoro-1H-isoindol-5-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-(4-methylpiperazin-1-yl)methanone (PubChem CID 159126507) has the molecular formula C20H20FN7O and a molecular weight of 393.43 g/mol. Its IUPAC name is [4-[(6-fluoro-1H-isoindol-5-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-(4-methylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[4-[(6-fluoro-1H-isoindol-5-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-(4-methylpiperazin-1-yl)methanone
PubChem CID159126507
Molecular FormulaC20H20FN7O
Molecular Weight393.43 g/mol
Exact Mass393.17
IUPAC Name[4-[(6-fluoro-1H-isoindol-5-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-(4-methylpiperazin-1-yl)methanone
SMILESCN1CCN(C(=O)c2c[nH]c3ncnc(Nc4cc5c(cc4F)CN=C5)c23)CC1
InChIInChI=1S/C20H20FN7O/c1-27-2-4-28(5-3-27)20(29)14-10-23-18-17(14)19(25-11-24-18)26-16-7-13-9-22-8-12(13)6-15(16)21/h6-7,9-11H,2-5,8H2,1H3,(H2,23,24,25,26)
InChIKeyCDXTXEHHXNYXPM-UHFFFAOYSA-N
XLogP2.16
TPSA89.51 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.43
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [4-[(6-fluoro-1H-isoindol-5-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-(4-methylpiperazin-1-yl)methanone with MolForge

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Launch Full Analysis

Related Compounds

PF-Akt400
CID 25061501
2-((2-((2-Methyl-4-(1-propyl-1,2,5,6-tetrahydropyridin-3-yl)phenyl)amino)-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino)benzamide
CID 25218593
3-[[(cyanoamino)-[(2S)-2-methyl-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]methylidene]amino]-N-(2-hydroxyethyl)benzamide
CID 44543082
Stk16-IN-1
CID 58525066
6H-Dipyrido(3,2-b:2',3'-e)(1,4)diazepin-6-one, 11-ethyl-5,11-dihydro-5-methyl-2-(1H-pyrrolo(2,3-b)pyridin-3-yl)-
CID 5327622
N-[5-(4-cyanophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyridine-3-carboxamide
CID 44588117
N-{4-[4-Amino-7-(Propan-2-Yl)-7h-Pyrrolo[2,3-D]pyrimidine-5-Carbonyl]pyridin-2-Yl}-N'-(2,4-Difluorophenyl)urea
CID 68904737
5-(2-cyclopropylpyrimidin-5-yl)-3-(3-((ethyl(methyl)sulfamoyl)amino)-2,6-difluorobenzoyl)-1H-pyrrolo(2,3-b)pyridine
CID 90116945
2-((4,6-Dimethylpyridin-2-yl)amino)-N-(2-(2-methyl-1H-indol-3-yl)ethyl)pyrimidine-5-carboxamide
CID 145996528
(S)-N-((3-amino-1-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl)methyl)-2,4-difluorobenzamide
CID 46838190
1-[3-(4-Amino-7-cyclopentylpyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-3-(2-fluoro-5-methylphenyl)urea
CID 67219570
4-methyl-3-[(6-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]-N-[3-(trifluoromethyl)phenyl]benzamide
CID 145962765

Frequently Asked Questions

What is the IUPAC name of [4-[(6-fluoro-1H-isoindol-5-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-(4-methylpiperazin-1-yl)methanone?
The IUPAC name of [4-[(6-fluoro-1H-isoindol-5-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-(4-methylpiperazin-1-yl)methanone (CID 159126507) is [4-[(6-fluoro-1H-isoindol-5-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-(4-methylpiperazin-1-yl)methanone.
What is the SMILES notation for [4-[(6-fluoro-1H-isoindol-5-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-(4-methylpiperazin-1-yl)methanone?
The canonical SMILES for [4-[(6-fluoro-1H-isoindol-5-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-(4-methylpiperazin-1-yl)methanone is CN1CCN(C(=O)c2c[nH]c3ncnc(Nc4cc5c(cc4F)CN=C5)c23)CC1.
What is the InChIKey of [4-[(6-fluoro-1H-isoindol-5-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-(4-methylpiperazin-1-yl)methanone?
The InChIKey is CDXTXEHHXNYXPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FN7O/c1-27-2-4-28(5-3-27)20(29)14-10-23-18-17(14)19(25-11-24-18)26-16-7-13-9-22-8-12(13)6-15(16)21/h6-7,9-11H,2-5,8H2,1H3,(H2,23,24,25,26).
What are the key properties of [4-[(6-fluoro-1H-isoindol-5-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-(4-methylpiperazin-1-yl)methanone?
[4-[(6-fluoro-1H-isoindol-5-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-(4-methylpiperazin-1-yl)methanone has a molecular weight of 393.43 g/mol, XLogP of 2.16, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(6-fluoro-1H-isoindol-5-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-(4-methylpiperazin-1-yl)methanone is sourced from PubChem (CID 159126507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).