2-[4-[2-(3-chloroanilino)pyrimidin-4-yl]indol-1-yl]-N-(2-hydroxyethyl)acetamide

C22H20ClN5O2 — CID 24961390

IUPAC2-[4-[2-(3-chloroanilino)pyrimidin-4-yl]indol-1-yl]-N-(2-hydroxyethyl)acetamide
SMILESO=C(Cn1ccc2c(-c3ccnc(Nc4cccc(Cl)c4)n3)cccc21)NCCO
InChIInChI=1S/C22H20ClN5O2/c23-15-3-1-4-16(13-15)26-22-25-9-7-19(27-22)17-5-2-6-20-18(17)8-11-28(20)14-21(30)24-10-12-29/h1-9,11,13,29H,10,12,14H2,(H,24,30)(H,25,26,27)
InChIKeyAGGFDFRBIYNEBS-UHFFFAOYSA-N
MW421.89 g/mol
LogP3.60
Rot. Bonds7

About 2-[4-[2-(3-chloroanilino)pyrimidin-4-yl]indol-1-yl]-N-(2-hydroxyethyl)acetamide

2-[4-[2-(3-chloroanilino)pyrimidin-4-yl]indol-1-yl]-N-(2-hydroxyethyl)acetamide (PubChem CID 24961390) has the molecular formula C22H20ClN5O2 and a molecular weight of 421.89 g/mol. Its IUPAC name is 2-[4-[2-(3-chloroanilino)pyrimidin-4-yl]indol-1-yl]-N-(2-hydroxyethyl)acetamide.

Molecular Properties

Compound Name2-[4-[2-(3-chloroanilino)pyrimidin-4-yl]indol-1-yl]-N-(2-hydroxyethyl)acetamide
PubChem CID24961390
Molecular FormulaC22H20ClN5O2
Molecular Weight421.89 g/mol
Exact Mass421.13
IUPAC Name2-[4-[2-(3-chloroanilino)pyrimidin-4-yl]indol-1-yl]-N-(2-hydroxyethyl)acetamide
SMILESO=C(Cn1ccc2c(-c3ccnc(Nc4cccc(Cl)c4)n3)cccc21)NCCO
InChIInChI=1S/C22H20ClN5O2/c23-15-3-1-4-16(13-15)26-22-25-9-7-19(27-22)17-5-2-6-20-18(17)8-11-28(20)14-21(30)24-10-12-29/h1-9,11,13,29H,10,12,14H2,(H,24,30)(H,25,26,27)
InChIKeyAGGFDFRBIYNEBS-UHFFFAOYSA-N
XLogP3.60
TPSA92.07 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.89
LogP ≤ 53.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

2-[4-[2-(3-chloroanilino)pyrimidin-4-yl]indol-1-yl]-N,N-dimethylacetamide
CID 24961036
2-[4-[2-(3-chloroanilino)pyrimidin-4-yl]indol-1-yl]propanamide
CID 91243495
4-[1-(2-ethoxyprop-2-enyl)indol-4-yl]-N-(3-methylphenyl)pyrimidin-2-amine
CID 143712206
N-(3-chlorophenyl)-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-2-amine
CID 11957767
N'-[3-[2-(3-chloroanilino)pyrimidin-4-yl]-2-pyridinyl]ethane-1,2-diamine
CID 24986837
4-(2-chloro-3-methyl-4-pyridinyl)-N-(3-chlorophenyl)pyrimidin-2-amine
CID 24990163
1-[4-[2-(3-chloroanilino)pyrimidin-4-yl]-2-pyridinyl]ethanone
CID 67365361
2-(3-chloroanilino)-N-[2-(4-chlorophenyl)ethyl]pyrimidine-4-carboxamide
CID 109309818
N-[3-[[4-[2-(3-chloroanilino)pyrimidin-4-yl]-2-(methylamino)-3-pyridinyl]amino]propyl]acetamide
CID 59200669
3-[[4-[1-(2-phenylethyl)indol-3-yl]pyrimidin-2-yl]amino]phenol
CID 174614684
4-(3-amino-4-pyridinyl)-N-(3-chlorophenyl)pyrimidin-2-amine
CID 24990162
1-aminopropan-1-ol;4-[2-(3-chloroanilino)pyrimidin-4-yl]-N-(3-hydroxypropyl)pyridine-2-carboxamide
CID 19689591

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(3-chloroanilino)pyrimidin-4-yl]indol-1-yl]-N-(2-hydroxyethyl)acetamide?
The IUPAC name of 2-[4-[2-(3-chloroanilino)pyrimidin-4-yl]indol-1-yl]-N-(2-hydroxyethyl)acetamide (CID 24961390) is 2-[4-[2-(3-chloroanilino)pyrimidin-4-yl]indol-1-yl]-N-(2-hydroxyethyl)acetamide.
What is the SMILES notation for 2-[4-[2-(3-chloroanilino)pyrimidin-4-yl]indol-1-yl]-N-(2-hydroxyethyl)acetamide?
The canonical SMILES for 2-[4-[2-(3-chloroanilino)pyrimidin-4-yl]indol-1-yl]-N-(2-hydroxyethyl)acetamide is O=C(Cn1ccc2c(-c3ccnc(Nc4cccc(Cl)c4)n3)cccc21)NCCO.
What is the InChIKey of 2-[4-[2-(3-chloroanilino)pyrimidin-4-yl]indol-1-yl]-N-(2-hydroxyethyl)acetamide?
The InChIKey is AGGFDFRBIYNEBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClN5O2/c23-15-3-1-4-16(13-15)26-22-25-9-7-19(27-22)17-5-2-6-20-18(17)8-11-28(20)14-21(30)24-10-12-29/h1-9,11,13,29H,10,12,14H2,(H,24,30)(H,25,26,27).
What are the key properties of 2-[4-[2-(3-chloroanilino)pyrimidin-4-yl]indol-1-yl]-N-(2-hydroxyethyl)acetamide?
2-[4-[2-(3-chloroanilino)pyrimidin-4-yl]indol-1-yl]-N-(2-hydroxyethyl)acetamide has a molecular weight of 421.89 g/mol, XLogP of 3.60, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(3-chloroanilino)pyrimidin-4-yl]indol-1-yl]-N-(2-hydroxyethyl)acetamide is sourced from PubChem (CID 24961390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).