N-[3-[[5-bromo-4-[3-[3-(2,3-dichlorophenyl)butanoylamino]propylamino]pyrimidin-2-yl]amino]phenyl]pyrrolidine-1-carboxamide

C28H32BrCl2N7O2 — CID 91003088

IUPACN-[3-[[5-bromo-4-[3-[3-(2,3-dichlorophenyl)butanoylamino]propylamino]pyrimidin-2-yl]amino]phenyl]pyrrolidine-1-carboxamide
SMILESCC(CC(=O)NCCCNc1nc(Nc2cccc(NC(=O)N3CCCC3)c2)ncc1Br)c1cccc(Cl)c1Cl
InChIInChI=1S/C28H32BrCl2N7O2/c1-18(21-9-5-10-23(30)25(21)31)15-24(39)32-11-6-12-33-26-22(29)17-34-27(37-26)35-19-7-4-8-20(16-19)36-28(40)38-13-2-3-14-38/h4-5,7-10,16-18H,2-3,6,11-15H2,1H3,(H,32,39)(H,36,40)(H2,33,34,35,37)
InChIKeyWTMSSSIBTJTTQP-UHFFFAOYSA-N
MW649.42 g/mol
LogP7.03
Rot. Bonds11

About N-[3-[[5-bromo-4-[3-[3-(2,3-dichlorophenyl)butanoylamino]propylamino]pyrimidin-2-yl]amino]phenyl]pyrrolidine-1-carboxamide

N-[3-[[5-bromo-4-[3-[3-(2,3-dichlorophenyl)butanoylamino]propylamino]pyrimidin-2-yl]amino]phenyl]pyrrolidine-1-carboxamide (PubChem CID 91003088) has the molecular formula C28H32BrCl2N7O2 and a molecular weight of 649.42 g/mol. Its IUPAC name is N-[3-[[5-bromo-4-[3-[3-(2,3-dichlorophenyl)butanoylamino]propylamino]pyrimidin-2-yl]amino]phenyl]pyrrolidine-1-carboxamide.

Molecular Properties

Compound NameN-[3-[[5-bromo-4-[3-[3-(2,3-dichlorophenyl)butanoylamino]propylamino]pyrimidin-2-yl]amino]phenyl]pyrrolidine-1-carboxamide
PubChem CID91003088
Molecular FormulaC28H32BrCl2N7O2
Molecular Weight649.42 g/mol
Exact Mass647.12
IUPAC NameN-[3-[[5-bromo-4-[3-[3-(2,3-dichlorophenyl)butanoylamino]propylamino]pyrimidin-2-yl]amino]phenyl]pyrrolidine-1-carboxamide
SMILESCC(CC(=O)NCCCNc1nc(Nc2cccc(NC(=O)N3CCCC3)c2)ncc1Br)c1cccc(Cl)c1Cl
InChIInChI=1S/C28H32BrCl2N7O2/c1-18(21-9-5-10-23(30)25(21)31)15-24(39)32-11-6-12-33-26-22(29)17-34-27(37-26)35-19-7-4-8-20(16-19)36-28(40)38-13-2-3-14-38/h4-5,7-10,16-18H,2-3,6,11-15H2,1H3,(H,32,39)(H,36,40)(H2,33,34,35,37)
InChIKeyWTMSSSIBTJTTQP-UHFFFAOYSA-N
XLogP7.03
TPSA111.28 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500649.42
LogP ≤ 57.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[[5-bromo-2-[3-(pyrrolidine-1-carbonylamino)anilino]pyrimidin-4-yl]amino]propanoic acid
CID 68819718
N-[3-[[5-bromo-4-[3-(thiophen-3-ylmethylamino)propylamino]pyrimidin-2-yl]amino]phenyl]pyrrolidine-1-carboxamide
CID 68818603
N-[3-[[5-methyl-4-[3-[(3,4,5-trichlorothiophene-2-carbonyl)amino]propylamino]pyrimidin-2-yl]amino]phenyl]pyrrolidine-1-carboxamide
CID 142900361
N-[3-[[4-[3-(cyclopropanecarbonylamino)propylamino]-5-iodopyrimidin-2-yl]amino]phenyl]pyrrolidine-1-carboxamide
CID 122186227
CID 89198479
CID 89198479
CID 89198503
CID 89198503
CID 89198389
CID 89198389
CID 89198415
CID 89198415
N'-[3-[[2-[3-[(2-aminoacetyl)amino]anilino]-5-bromopyrimidin-4-yl]amino]propyl]-2,2-dimethylpropanediamide
CID 58491772
N-[3-[[2-[3-[(2-amino-3-phenylpropanoyl)amino]anilino]-5-bromopyrimidin-4-yl]amino]propyl]-2-oxopyrrolidine-1-carboxamide
CID 10031420
N-(3-aminopropyl)-3-(2,3-dichlorophenyl)butanamide
CID 141089706
1-[3-[[5-bromo-4-[3-(dimethylamino)propylamino]pyrimidin-2-yl]amino]phenyl]-3-pentylurea
CID 142900549

Frequently Asked Questions

What is the IUPAC name of N-[3-[[5-bromo-4-[3-[3-(2,3-dichlorophenyl)butanoylamino]propylamino]pyrimidin-2-yl]amino]phenyl]pyrrolidine-1-carboxamide?
The IUPAC name of N-[3-[[5-bromo-4-[3-[3-(2,3-dichlorophenyl)butanoylamino]propylamino]pyrimidin-2-yl]amino]phenyl]pyrrolidine-1-carboxamide (CID 91003088) is N-[3-[[5-bromo-4-[3-[3-(2,3-dichlorophenyl)butanoylamino]propylamino]pyrimidin-2-yl]amino]phenyl]pyrrolidine-1-carboxamide.
What is the SMILES notation for N-[3-[[5-bromo-4-[3-[3-(2,3-dichlorophenyl)butanoylamino]propylamino]pyrimidin-2-yl]amino]phenyl]pyrrolidine-1-carboxamide?
The canonical SMILES for N-[3-[[5-bromo-4-[3-[3-(2,3-dichlorophenyl)butanoylamino]propylamino]pyrimidin-2-yl]amino]phenyl]pyrrolidine-1-carboxamide is CC(CC(=O)NCCCNc1nc(Nc2cccc(NC(=O)N3CCCC3)c2)ncc1Br)c1cccc(Cl)c1Cl.
What is the InChIKey of N-[3-[[5-bromo-4-[3-[3-(2,3-dichlorophenyl)butanoylamino]propylamino]pyrimidin-2-yl]amino]phenyl]pyrrolidine-1-carboxamide?
The InChIKey is WTMSSSIBTJTTQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32BrCl2N7O2/c1-18(21-9-5-10-23(30)25(21)31)15-24(39)32-11-6-12-33-26-22(29)17-34-27(37-26)35-19-7-4-8-20(16-19)36-28(40)38-13-2-3-14-38/h4-5,7-10,16-18H,2-3,6,11-15H2,1H3,(H,32,39)(H,36,40)(H2,33,34,35,37).
What are the key properties of N-[3-[[5-bromo-4-[3-[3-(2,3-dichlorophenyl)butanoylamino]propylamino]pyrimidin-2-yl]amino]phenyl]pyrrolidine-1-carboxamide?
N-[3-[[5-bromo-4-[3-[3-(2,3-dichlorophenyl)butanoylamino]propylamino]pyrimidin-2-yl]amino]phenyl]pyrrolidine-1-carboxamide has a molecular weight of 649.42 g/mol, XLogP of 7.03, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[5-bromo-4-[3-[3-(2,3-dichlorophenyl)butanoylamino]propylamino]pyrimidin-2-yl]amino]phenyl]pyrrolidine-1-carboxamide is sourced from PubChem (CID 91003088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).