1-[3-[[5-bromo-2-(3-chloro-4-fluoroanilino)pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one

C17H18BrClFN5O — CID 59354660

IUPAC1-[3-[[5-bromo-2-(3-chloro-4-fluoroanilino)pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one
SMILESO=C1CCCN1CCCNc1nc(Nc2ccc(F)c(Cl)c2)ncc1Br
InChIInChI=1S/C17H18BrClFN5O/c18-12-10-22-17(23-11-4-5-14(20)13(19)9-11)24-16(12)21-6-2-8-25-7-1-3-15(25)26/h4-5,9-10H,1-3,6-8H2,(H2,21,22,23,24)
InChIKeyMQYDATNXBULPCF-UHFFFAOYSA-N
MW442.72 g/mol
LogP4.20
Rot. Bonds7

About 1-[3-[[5-bromo-2-(3-chloro-4-fluoroanilino)pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one

1-[3-[[5-bromo-2-(3-chloro-4-fluoroanilino)pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one (PubChem CID 59354660) has the molecular formula C17H18BrClFN5O and a molecular weight of 442.72 g/mol. Its IUPAC name is 1-[3-[[5-bromo-2-(3-chloro-4-fluoroanilino)pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[3-[[5-bromo-2-(3-chloro-4-fluoroanilino)pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one
PubChem CID59354660
Molecular FormulaC17H18BrClFN5O
Molecular Weight442.72 g/mol
Exact Mass441.04
IUPAC Name1-[3-[[5-bromo-2-(3-chloro-4-fluoroanilino)pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one
SMILESO=C1CCCN1CCCNc1nc(Nc2ccc(F)c(Cl)c2)ncc1Br
InChIInChI=1S/C17H18BrClFN5O/c18-12-10-22-17(23-11-4-5-14(20)13(19)9-11)24-16(12)21-6-2-8-25-7-1-3-15(25)26/h4-5,9-10H,1-3,6-8H2,(H2,21,22,23,24)
InChIKeyMQYDATNXBULPCF-UHFFFAOYSA-N
XLogP4.20
TPSA70.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.72
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[3-[(5-bromo-2-chloropyrimidin-4-yl)amino]propyl]piperidin-2-one
CID 155269816
N-[2-[[5-bromo-2-(3-chloro-4-fluoroanilino)pyrimidin-4-yl]amino]ethyl]acetamide
CID 59354098
1-[3-[[2-[2-fluoro-5-(trifluoromethyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one
CID 87311147
5-bromo-2-N-(3-chloro-4-fluorophenyl)-4-N-(oxolan-2-ylmethyl)pyrimidine-2,4-diamine
CID 59354508
1-[3-[[5-methyl-2-[4-(piperidin-1-ylmethyl)anilino]pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one
CID 21080354
5-bromo-4-chloro-N-(3-chloro-4-fluorophenyl)pyrimidin-2-amine;5-bromo-2-N-(3-chloro-4-fluorophenyl)-4-N-(2-imidazol-1-ylethyl)pyrimidine-2,4-diamine;2-imidazol-1-ylethanamine
CID 159276291
1-[3-[[5-bromo-2-[(3-methyl-1-pyrrolidin-3-ylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one
CID 155270021
5-bromo-4-N-(3-chloro-4-fluorophenyl)-2-N-propylpyrimidine-2,4-diamine
CID 80755640
1-[3-[[5-methyl-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one
CID 117090981
3-[[5-bromo-4-[[(2R)-1-hydroxypropan-2-yl]amino]pyrimidin-2-yl]amino]-N-[3-(2-oxopyrrolidin-1-yl)propyl]benzenesulfonamide
CID 58891289
1-[3-[[2-[4-(2H-tetrazol-5-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one
CID 21080339
4-[[5-bromo-4-[[(2R)-1-hydroxybutan-2-yl]amino]pyrimidin-2-yl]amino]-N-[3-(2-oxopyrrolidin-1-yl)propyl]benzenesulfonamide
CID 58891127

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[5-bromo-2-(3-chloro-4-fluoroanilino)pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one?
The IUPAC name of 1-[3-[[5-bromo-2-(3-chloro-4-fluoroanilino)pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one (CID 59354660) is 1-[3-[[5-bromo-2-(3-chloro-4-fluoroanilino)pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[3-[[5-bromo-2-(3-chloro-4-fluoroanilino)pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one?
The canonical SMILES for 1-[3-[[5-bromo-2-(3-chloro-4-fluoroanilino)pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one is O=C1CCCN1CCCNc1nc(Nc2ccc(F)c(Cl)c2)ncc1Br.
What is the InChIKey of 1-[3-[[5-bromo-2-(3-chloro-4-fluoroanilino)pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one?
The InChIKey is MQYDATNXBULPCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrClFN5O/c18-12-10-22-17(23-11-4-5-14(20)13(19)9-11)24-16(12)21-6-2-8-25-7-1-3-15(25)26/h4-5,9-10H,1-3,6-8H2,(H2,21,22,23,24).
What are the key properties of 1-[3-[[5-bromo-2-(3-chloro-4-fluoroanilino)pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one?
1-[3-[[5-bromo-2-(3-chloro-4-fluoroanilino)pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one has a molecular weight of 442.72 g/mol, XLogP of 4.20, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[5-bromo-2-(3-chloro-4-fluoroanilino)pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one is sourced from PubChem (CID 59354660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).