N-[3-[[5-methyl-4-[3-[(3,4,5-trichlorothiophene-2-carbonyl)amino]propylamino]pyrimidin-2-yl]amino]phenyl]pyrrolidine-1-carboxamide

C24H26Cl3N7O2S — CID 142900361

IUPACN-[3-[[5-methyl-4-[3-[(3,4,5-trichlorothiophene-2-carbonyl)amino]propylamino]pyrimidin-2-yl]amino]phenyl]pyrrolidine-1-carboxamide
SMILESCc1cnc(Nc2cccc(NC(=O)N3CCCC3)c2)nc1NCCCNC(=O)c1sc(Cl)c(Cl)c1Cl
InChIInChI=1S/C24H26Cl3N7O2S/c1-14-13-30-23(31-15-6-4-7-16(12-15)32-24(36)34-10-2-3-11-34)33-21(14)28-8-5-9-29-22(35)19-17(25)18(26)20(27)37-19/h4,6-7,12-13H,2-3,5,8-11H2,1H3,(H,29,35)(H,32,36)(H2,28,30,31,33)
InChIKeyYUQWBFAMZJHMIW-UHFFFAOYSA-N
MW582.95 g/mol
LogP6.41
Rot. Bonds9

About N-[3-[[5-methyl-4-[3-[(3,4,5-trichlorothiophene-2-carbonyl)amino]propylamino]pyrimidin-2-yl]amino]phenyl]pyrrolidine-1-carboxamide

N-[3-[[5-methyl-4-[3-[(3,4,5-trichlorothiophene-2-carbonyl)amino]propylamino]pyrimidin-2-yl]amino]phenyl]pyrrolidine-1-carboxamide (PubChem CID 142900361) has the molecular formula C24H26Cl3N7O2S and a molecular weight of 582.95 g/mol. Its IUPAC name is N-[3-[[5-methyl-4-[3-[(3,4,5-trichlorothiophene-2-carbonyl)amino]propylamino]pyrimidin-2-yl]amino]phenyl]pyrrolidine-1-carboxamide.

Molecular Properties

Compound NameN-[3-[[5-methyl-4-[3-[(3,4,5-trichlorothiophene-2-carbonyl)amino]propylamino]pyrimidin-2-yl]amino]phenyl]pyrrolidine-1-carboxamide
PubChem CID142900361
Molecular FormulaC24H26Cl3N7O2S
Molecular Weight582.95 g/mol
Exact Mass581.09
IUPAC NameN-[3-[[5-methyl-4-[3-[(3,4,5-trichlorothiophene-2-carbonyl)amino]propylamino]pyrimidin-2-yl]amino]phenyl]pyrrolidine-1-carboxamide
SMILESCc1cnc(Nc2cccc(NC(=O)N3CCCC3)c2)nc1NCCCNC(=O)c1sc(Cl)c(Cl)c1Cl
InChIInChI=1S/C24H26Cl3N7O2S/c1-14-13-30-23(31-15-6-4-7-16(12-15)32-24(36)34-10-2-3-11-34)33-21(14)28-8-5-9-29-22(35)19-17(25)18(26)20(27)37-19/h4,6-7,12-13H,2-3,5,8-11H2,1H3,(H,29,35)(H,32,36)(H2,28,30,31,33)
InChIKeyYUQWBFAMZJHMIW-UHFFFAOYSA-N
XLogP6.41
TPSA111.28 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.95
LogP ≤ 56.41
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

CID 89198389
CID 89198389
N-[3-[[5-bromo-4-[3-[3-(2,3-dichlorophenyl)butanoylamino]propylamino]pyrimidin-2-yl]amino]phenyl]pyrrolidine-1-carboxamide
CID 91003088
N-[3-[[4-[3-(cyclopropanecarbonylamino)propylamino]-5-iodopyrimidin-2-yl]amino]phenyl]pyrrolidine-1-carboxamide
CID 122186227
CID 89198479
CID 89198479
CID 89198415
CID 89198415
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
CID 89198503
CID 89198503
CID 89198480
CID 89198480
CID 89198527
CID 89198527
1-[3-[[4-[2-(1H-imidazol-5-yl)ethylamino]-5-methylpyrimidin-2-yl]amino]phenyl]-3-(2-piperidin-1-ylethyl)urea
CID 142900468
5-hydroxy-2-(3-methoxyanilino)-N-(3-pyrrolidin-1-ylpropyl)pyrimidine-4-carboxamide
CID 143493345

Frequently Asked Questions

What is the IUPAC name of N-[3-[[5-methyl-4-[3-[(3,4,5-trichlorothiophene-2-carbonyl)amino]propylamino]pyrimidin-2-yl]amino]phenyl]pyrrolidine-1-carboxamide?
The IUPAC name of N-[3-[[5-methyl-4-[3-[(3,4,5-trichlorothiophene-2-carbonyl)amino]propylamino]pyrimidin-2-yl]amino]phenyl]pyrrolidine-1-carboxamide (CID 142900361) is N-[3-[[5-methyl-4-[3-[(3,4,5-trichlorothiophene-2-carbonyl)amino]propylamino]pyrimidin-2-yl]amino]phenyl]pyrrolidine-1-carboxamide.
What is the SMILES notation for N-[3-[[5-methyl-4-[3-[(3,4,5-trichlorothiophene-2-carbonyl)amino]propylamino]pyrimidin-2-yl]amino]phenyl]pyrrolidine-1-carboxamide?
The canonical SMILES for N-[3-[[5-methyl-4-[3-[(3,4,5-trichlorothiophene-2-carbonyl)amino]propylamino]pyrimidin-2-yl]amino]phenyl]pyrrolidine-1-carboxamide is Cc1cnc(Nc2cccc(NC(=O)N3CCCC3)c2)nc1NCCCNC(=O)c1sc(Cl)c(Cl)c1Cl.
What is the InChIKey of N-[3-[[5-methyl-4-[3-[(3,4,5-trichlorothiophene-2-carbonyl)amino]propylamino]pyrimidin-2-yl]amino]phenyl]pyrrolidine-1-carboxamide?
The InChIKey is YUQWBFAMZJHMIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26Cl3N7O2S/c1-14-13-30-23(31-15-6-4-7-16(12-15)32-24(36)34-10-2-3-11-34)33-21(14)28-8-5-9-29-22(35)19-17(25)18(26)20(27)37-19/h4,6-7,12-13H,2-3,5,8-11H2,1H3,(H,29,35)(H,32,36)(H2,28,30,31,33).
What are the key properties of N-[3-[[5-methyl-4-[3-[(3,4,5-trichlorothiophene-2-carbonyl)amino]propylamino]pyrimidin-2-yl]amino]phenyl]pyrrolidine-1-carboxamide?
N-[3-[[5-methyl-4-[3-[(3,4,5-trichlorothiophene-2-carbonyl)amino]propylamino]pyrimidin-2-yl]amino]phenyl]pyrrolidine-1-carboxamide has a molecular weight of 582.95 g/mol, XLogP of 6.41, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[5-methyl-4-[3-[(3,4,5-trichlorothiophene-2-carbonyl)amino]propylamino]pyrimidin-2-yl]amino]phenyl]pyrrolidine-1-carboxamide is sourced from PubChem (CID 142900361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).