N-[2-[[2-(4-aminoanilino)-5-iodopyrimidin-4-yl]amino]phenyl]cyclopropanecarboxamide

C20H19IN6O — CID 89059562

IUPACN-[2-[[2-(4-aminoanilino)-5-iodopyrimidin-4-yl]amino]phenyl]cyclopropanecarboxamide
SMILESNc1ccc(Nc2ncc(I)c(Nc3ccccc3NC(=O)C3CC3)n2)cc1
InChIInChI=1S/C20H19IN6O/c21-15-11-23-20(24-14-9-7-13(22)8-10-14)27-18(15)25-16-3-1-2-4-17(16)26-19(28)12-5-6-12/h1-4,7-12H,5-6,22H2,(H,26,28)(H2,23,24,25,27)
InChIKeyRPMJVPUTHQLLGA-UHFFFAOYSA-N
MW486.32 g/mol
LogP4.50
Rot. Bonds6

About N-[2-[[2-(4-aminoanilino)-5-iodopyrimidin-4-yl]amino]phenyl]cyclopropanecarboxamide

N-[2-[[2-(4-aminoanilino)-5-iodopyrimidin-4-yl]amino]phenyl]cyclopropanecarboxamide (PubChem CID 89059562) has the molecular formula C20H19IN6O and a molecular weight of 486.32 g/mol. Its IUPAC name is N-[2-[[2-(4-aminoanilino)-5-iodopyrimidin-4-yl]amino]phenyl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[2-[[2-(4-aminoanilino)-5-iodopyrimidin-4-yl]amino]phenyl]cyclopropanecarboxamide
PubChem CID89059562
Molecular FormulaC20H19IN6O
Molecular Weight486.32 g/mol
Exact Mass486.07
IUPAC NameN-[2-[[2-(4-aminoanilino)-5-iodopyrimidin-4-yl]amino]phenyl]cyclopropanecarboxamide
SMILESNc1ccc(Nc2ncc(I)c(Nc3ccccc3NC(=O)C3CC3)n2)cc1
InChIInChI=1S/C20H19IN6O/c21-15-11-23-20(24-14-9-7-13(22)8-10-14)27-18(15)25-16-3-1-2-4-17(16)26-19(28)12-5-6-12/h1-4,7-12H,5-6,22H2,(H,26,28)(H2,23,24,25,27)
InChIKeyRPMJVPUTHQLLGA-UHFFFAOYSA-N
XLogP4.50
TPSA104.96 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.32
LogP ≤ 54.50
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

N-[2-[[2-(4-hydroxyanilino)-5-iodopyrimidin-4-yl]amino]phenyl]cyclopropanecarboxamide
CID 70880304
N-[2-[[5-iodo-2-[4-(2-oxopyrrolidin-1-yl)anilino]pyrimidin-4-yl]amino]phenyl]cyclopropanecarboxamide
CID 70880348
N-[2-[[5-iodo-2-[4-(5-methyl-1,2-oxazol-3-yl)anilino]pyrimidin-4-yl]amino]phenyl]cyclopropanecarboxamide
CID 70880321
N-[2-[[2-[4-[3-(hydroxymethyl)piperidine-1-carbonyl]anilino]-5-iodopyrimidin-4-yl]amino]phenyl]cyclopropanecarboxamide
CID 70880309
4-[[5-chloro-4-[2-(cyclopropanecarbonylamino)anilino]pyrimidin-2-yl]amino]-N-methylbenzamide
CID 24997694
N-[2-[[5-chloro-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]phenyl]cyclopropanecarboxamide
CID 24997391
N-[[2-[[5-iodo-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]phenyl]carbamoyl]benzamide
CID 70880335
1-benzyl-3-[2-[[5-iodo-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]phenyl]urea
CID 70880286
1-(2,5-difluorophenyl)-3-[2-[[5-iodo-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]phenyl]urea
CID 70880308
4-[[5-chloro-4-(2-iodoanilino)pyrimidin-2-yl]amino]benzoic acid
CID 166150113
N-[2-(cyclopentanecarbonylamino)phenyl]cyclopentanecarboxamide
CID 837694
tert-butyl N-(2-aminophenyl)carbamate;tert-butyl N-[2-[(2,5-dichloropyrimidin-4-yl)amino]phenyl]carbamate;N-[2-[[5-chloro-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]phenyl]cyclopropanecarboxamide;5-chloro-1H-pyrimidine-2,4-dione;cyclopropanecarbonyl chloride;N-[2-[(2,5-dichloropyrimidin-4-yl)amino]phenyl]cyclopropanecarboxamide;2-N-(2,5-dichloropyrimidin-4-yl)benzene-1,2-diamine;methane;molecular chlorine;4-morpholin-4-ylaniline;2,4,5-trichloropyrimidine
CID 158810079

Frequently Asked Questions

What is the IUPAC name of N-[2-[[2-(4-aminoanilino)-5-iodopyrimidin-4-yl]amino]phenyl]cyclopropanecarboxamide?
The IUPAC name of N-[2-[[2-(4-aminoanilino)-5-iodopyrimidin-4-yl]amino]phenyl]cyclopropanecarboxamide (CID 89059562) is N-[2-[[2-(4-aminoanilino)-5-iodopyrimidin-4-yl]amino]phenyl]cyclopropanecarboxamide.
What is the SMILES notation for N-[2-[[2-(4-aminoanilino)-5-iodopyrimidin-4-yl]amino]phenyl]cyclopropanecarboxamide?
The canonical SMILES for N-[2-[[2-(4-aminoanilino)-5-iodopyrimidin-4-yl]amino]phenyl]cyclopropanecarboxamide is Nc1ccc(Nc2ncc(I)c(Nc3ccccc3NC(=O)C3CC3)n2)cc1.
What is the InChIKey of N-[2-[[2-(4-aminoanilino)-5-iodopyrimidin-4-yl]amino]phenyl]cyclopropanecarboxamide?
The InChIKey is RPMJVPUTHQLLGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19IN6O/c21-15-11-23-20(24-14-9-7-13(22)8-10-14)27-18(15)25-16-3-1-2-4-17(16)26-19(28)12-5-6-12/h1-4,7-12H,5-6,22H2,(H,26,28)(H2,23,24,25,27).
What are the key properties of N-[2-[[2-(4-aminoanilino)-5-iodopyrimidin-4-yl]amino]phenyl]cyclopropanecarboxamide?
N-[2-[[2-(4-aminoanilino)-5-iodopyrimidin-4-yl]amino]phenyl]cyclopropanecarboxamide has a molecular weight of 486.32 g/mol, XLogP of 4.50, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[2-(4-aminoanilino)-5-iodopyrimidin-4-yl]amino]phenyl]cyclopropanecarboxamide is sourced from PubChem (CID 89059562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).