N-[3-[[5-bromo-4-[3-(thiophen-3-ylmethylamino)propylamino]pyrimidin-2-yl]amino]phenyl]pyrrolidine-1-carboxamide

C23H28BrN7OS — CID 68818603

IUPACN-[3-[[5-bromo-4-[3-(thiophen-3-ylmethylamino)propylamino]pyrimidin-2-yl]amino]phenyl]pyrrolidine-1-carboxamide
SMILESO=C(Nc1cccc(Nc2ncc(Br)c(NCCCNCc3ccsc3)n2)c1)N1CCCC1
InChIInChI=1S/C23H28BrN7OS/c24-20-15-27-22(30-21(20)26-9-4-8-25-14-17-7-12-33-16-17)28-18-5-3-6-19(13-18)29-23(32)31-10-1-2-11-31/h3,5-7,12-13,15-16,25H,1-2,4,8-11,14H2,(H,29,32)(H2,26,27,28,30)
InChIKeyUCNLJCRBVZFONO-UHFFFAOYSA-N
MW530.50 g/mol
LogP5.26
Rot. Bonds10

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

N-[3-[[5-bromo-4-[3-(thiophen-3-ylmethylamino)propylamino]pyrimidin-2-yl]amino]phenyl]pyrrolidine-1-carboxamide (PubChem CID 68818603) has the molecular formula C23H28BrN7OS and a molecular weight of 530.50 g/mol. Its IUPAC name is N-[3-[[5-bromo-4-[3-(thiophen-3-ylmethylamino)propylamino]pyrimidin-2-yl]amino]phenyl]pyrrolidine-1-carboxamide.

Molecular Properties

Compound NameN-[3-[[5-bromo-4-[3-(thiophen-3-ylmethylamino)propylamino]pyrimidin-2-yl]amino]phenyl]pyrrolidine-1-carboxamide
PubChem CID68818603
Molecular FormulaC23H28BrN7OS
Molecular Weight530.50 g/mol
Exact Mass529.13
IUPAC NameN-[3-[[5-bromo-4-[3-(thiophen-3-ylmethylamino)propylamino]pyrimidin-2-yl]amino]phenyl]pyrrolidine-1-carboxamide
SMILESO=C(Nc1cccc(Nc2ncc(Br)c(NCCCNCc3ccsc3)n2)c1)N1CCCC1
InChIInChI=1S/C23H28BrN7OS/c24-20-15-27-22(30-21(20)26-9-4-8-25-14-17-7-12-33-16-17)28-18-5-3-6-19(13-18)29-23(32)31-10-1-2-11-31/h3,5-7,12-13,15-16,25H,1-2,4,8-11,14H2,(H,29,32)(H2,26,27,28,30)
InChIKeyUCNLJCRBVZFONO-UHFFFAOYSA-N
XLogP5.26
TPSA94.21 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.50
LogP ≤ 55.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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-[3-(2,3-dichlorophenyl)butanoylamino]propylamino]pyrimidin-2-yl]amino]phenyl]pyrrolidine-1-carboxamide
CID 91003088
CID 89198479
CID 89198479
CID 89198415
CID 89198415
N-[3-[[4-[3-(cyclopropanecarbonylamino)propylamino]-5-iodopyrimidin-2-yl]amino]phenyl]pyrrolidine-1-carboxamide
CID 122186227
CID 89198389
CID 89198389
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-[[2-[3-[(2-amino-3-phenylpropanoyl)amino]anilino]-5-bromopyrimidin-4-yl]amino]propyl]-2-oxopyrrolidine-1-carboxamide
CID 10031420
CID 89198527
CID 89198527
CID 89198503
CID 89198503
1-[3-[[5-bromo-4-[3-(dimethylamino)propylamino]pyrimidin-2-yl]amino]phenyl]-3-pentylurea
CID 142900549
N'-[3-[[5-bromo-2-[3-[(5-oxothiolane-2-carbonyl)amino]anilino]pyrimidin-4-yl]amino]propyl]-2,2-dimethylpropanediamide
CID 58491853

Frequently Asked Questions

What is the IUPAC name of N-[3-[[5-bromo-4-[3-(thiophen-3-ylmethylamino)propylamino]pyrimidin-2-yl]amino]phenyl]pyrrolidine-1-carboxamide?
The IUPAC name of N-[3-[[5-bromo-4-[3-(thiophen-3-ylmethylamino)propylamino]pyrimidin-2-yl]amino]phenyl]pyrrolidine-1-carboxamide (CID 68818603) is N-[3-[[5-bromo-4-[3-(thiophen-3-ylmethylamino)propylamino]pyrimidin-2-yl]amino]phenyl]pyrrolidine-1-carboxamide.
What is the SMILES notation for N-[3-[[5-bromo-4-[3-(thiophen-3-ylmethylamino)propylamino]pyrimidin-2-yl]amino]phenyl]pyrrolidine-1-carboxamide?
The canonical SMILES for N-[3-[[5-bromo-4-[3-(thiophen-3-ylmethylamino)propylamino]pyrimidin-2-yl]amino]phenyl]pyrrolidine-1-carboxamide is O=C(Nc1cccc(Nc2ncc(Br)c(NCCCNCc3ccsc3)n2)c1)N1CCCC1.
What is the InChIKey of N-[3-[[5-bromo-4-[3-(thiophen-3-ylmethylamino)propylamino]pyrimidin-2-yl]amino]phenyl]pyrrolidine-1-carboxamide?
The InChIKey is UCNLJCRBVZFONO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28BrN7OS/c24-20-15-27-22(30-21(20)26-9-4-8-25-14-17-7-12-33-16-17)28-18-5-3-6-19(13-18)29-23(32)31-10-1-2-11-31/h3,5-7,12-13,15-16,25H,1-2,4,8-11,14H2,(H,29,32)(H2,26,27,28,30).
What are the key properties of N-[3-[[5-bromo-4-[3-(thiophen-3-ylmethylamino)propylamino]pyrimidin-2-yl]amino]phenyl]pyrrolidine-1-carboxamide?
N-[3-[[5-bromo-4-[3-(thiophen-3-ylmethylamino)propylamino]pyrimidin-2-yl]amino]phenyl]pyrrolidine-1-carboxamide has a molecular weight of 530.50 g/mol, XLogP of 5.26, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[5-bromo-4-[3-(thiophen-3-ylmethylamino)propylamino]pyrimidin-2-yl]amino]phenyl]pyrrolidine-1-carboxamide is sourced from PubChem (CID 68818603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).