2-[4-[2-(3-chloroanilino)pyrimidin-4-yl]indol-1-yl]propanamide

C21H18ClN5O — CID 91243495

IUPAC2-[4-[2-(3-chloroanilino)pyrimidin-4-yl]indol-1-yl]propanamide
SMILESCC(C(N)=O)n1ccc2c(-c3ccnc(Nc4cccc(Cl)c4)n3)cccc21
InChIInChI=1S/C21H18ClN5O/c1-13(20(23)28)27-11-9-17-16(6-3-7-19(17)27)18-8-10-24-21(26-18)25-15-5-2-4-14(22)12-15/h2-13H,1H3,(H2,23,28)(H,24,25,26)
InChIKeyJJKOTLNPIWPWJY-UHFFFAOYSA-N
MW391.86 g/mol
LogP4.54
Rot. Bonds5

About 2-[4-[2-(3-chloroanilino)pyrimidin-4-yl]indol-1-yl]propanamide

2-[4-[2-(3-chloroanilino)pyrimidin-4-yl]indol-1-yl]propanamide (PubChem CID 91243495) has the molecular formula C21H18ClN5O and a molecular weight of 391.86 g/mol. Its IUPAC name is 2-[4-[2-(3-chloroanilino)pyrimidin-4-yl]indol-1-yl]propanamide.

Molecular Properties

Compound Name2-[4-[2-(3-chloroanilino)pyrimidin-4-yl]indol-1-yl]propanamide
PubChem CID91243495
Molecular FormulaC21H18ClN5O
Molecular Weight391.86 g/mol
Exact Mass391.12
IUPAC Name2-[4-[2-(3-chloroanilino)pyrimidin-4-yl]indol-1-yl]propanamide
SMILESCC(C(N)=O)n1ccc2c(-c3ccnc(Nc4cccc(Cl)c4)n3)cccc21
InChIInChI=1S/C21H18ClN5O/c1-13(20(23)28)27-11-9-17-16(6-3-7-19(17)27)18-8-10-24-21(26-18)25-15-5-2-4-14(22)12-15/h2-13H,1H3,(H2,23,28)(H,24,25,26)
InChIKeyJJKOTLNPIWPWJY-UHFFFAOYSA-N
XLogP4.54
TPSA85.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.86
LogP ≤ 54.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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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]-N-(2-hydroxyethyl)acetamide
CID 24961390
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
4-(3-amino-4-pyridinyl)-N-(3-chlorophenyl)pyrimidin-2-amine
CID 24990162
N-(3-chlorophenyl)-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-2-amine
CID 11957767
1-[4-[2-(3-chloroanilino)pyrimidin-4-yl]-2-pyridinyl]ethyl acetate
CID 67365198
4-[1-(2-ethoxyprop-2-enyl)indol-4-yl]-N-(3-methylphenyl)pyrimidin-2-amine
CID 143712206
N-(3-chlorophenyl)-4-(3-methylimidazol-4-yl)pyrimidin-2-amine
CID 22273498
2-(3-chloroanilino)-N-(4-propan-2-ylphenyl)pyrimidine-4-carboxamide
CID 109316131
4-N-(3-chlorophenyl)-7-propan-2-ylpyrrolo[2,3-d]pyrimidine-2,4-diamine
CID 175731851

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(3-chloroanilino)pyrimidin-4-yl]indol-1-yl]propanamide?
The IUPAC name of 2-[4-[2-(3-chloroanilino)pyrimidin-4-yl]indol-1-yl]propanamide (CID 91243495) is 2-[4-[2-(3-chloroanilino)pyrimidin-4-yl]indol-1-yl]propanamide.
What is the SMILES notation for 2-[4-[2-(3-chloroanilino)pyrimidin-4-yl]indol-1-yl]propanamide?
The canonical SMILES for 2-[4-[2-(3-chloroanilino)pyrimidin-4-yl]indol-1-yl]propanamide is CC(C(N)=O)n1ccc2c(-c3ccnc(Nc4cccc(Cl)c4)n3)cccc21.
What is the InChIKey of 2-[4-[2-(3-chloroanilino)pyrimidin-4-yl]indol-1-yl]propanamide?
The InChIKey is JJKOTLNPIWPWJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClN5O/c1-13(20(23)28)27-11-9-17-16(6-3-7-19(17)27)18-8-10-24-21(26-18)25-15-5-2-4-14(22)12-15/h2-13H,1H3,(H2,23,28)(H,24,25,26).
What are the key properties of 2-[4-[2-(3-chloroanilino)pyrimidin-4-yl]indol-1-yl]propanamide?
2-[4-[2-(3-chloroanilino)pyrimidin-4-yl]indol-1-yl]propanamide has a molecular weight of 391.86 g/mol, XLogP of 4.54, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(3-chloroanilino)pyrimidin-4-yl]indol-1-yl]propanamide is sourced from PubChem (CID 91243495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).