3-iodo-N-[4-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]phenyl]benzamide

C22H22IN5O — CID 27478435

IUPAC3-iodo-N-[4-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]phenyl]benzamide
SMILESCc1cc(N2CCCC2)nc(Nc2ccc(NC(=O)c3cccc(I)c3)cc2)n1
InChIInChI=1S/C22H22IN5O/c1-15-13-20(28-11-2-3-12-28)27-22(24-15)26-19-9-7-18(8-10-19)25-21(29)16-5-4-6-17(23)14-16/h4-10,13-14H,2-3,11-12H2,1H3,(H,25,29)(H,24,26,27)
InChIKeyMEIIXHUZPMIFPM-UHFFFAOYSA-N
MW499.36 g/mol
LogP4.99
Rot. Bonds5

About 3-iodo-N-[4-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]phenyl]benzamide

3-iodo-N-[4-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]phenyl]benzamide (PubChem CID 27478435) has the molecular formula C22H22IN5O and a molecular weight of 499.36 g/mol. Its IUPAC name is 3-iodo-N-[4-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]phenyl]benzamide.

Molecular Properties

Compound Name3-iodo-N-[4-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]phenyl]benzamide
PubChem CID27478435
Molecular FormulaC22H22IN5O
Molecular Weight499.36 g/mol
Exact Mass499.09
IUPAC Name3-iodo-N-[4-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]phenyl]benzamide
SMILESCc1cc(N2CCCC2)nc(Nc2ccc(NC(=O)c3cccc(I)c3)cc2)n1
InChIInChI=1S/C22H22IN5O/c1-15-13-20(28-11-2-3-12-28)27-22(24-15)26-19-9-7-18(8-10-19)25-21(29)16-5-4-6-17(23)14-16/h4-10,13-14H,2-3,11-12H2,1H3,(H,25,29)(H,24,26,27)
InChIKeyMEIIXHUZPMIFPM-UHFFFAOYSA-N
XLogP4.99
TPSA70.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.36
LogP ≤ 54.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-cyano-N-[4-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]phenyl]benzamide
CID 122287581
4-fluoro-N-[4-[(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)amino]phenyl]benzamide
CID 27478347
3,4-dimethoxy-N-[4-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]phenyl]benzamide
CID 27478293
4-(dimethylamino)-N-[4-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]phenyl]benzamide
CID 122287578
N-[4-[(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)amino]phenyl]-4-methylsulfanylbenzamide
CID 122287881
N-[4-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]phenyl]furan-2-carboxamide
CID 44522249
6-methoxy-N-[4-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]phenyl]pyridine-3-carboxamide
CID 122287660
1-(3-chlorophenyl)-3-[4-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]phenyl]urea
CID 27478215
1-[3-[(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)amino]phenyl]ethanone
CID 112910099
N-[4-[(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)amino]phenyl]quinoline-2-carboxamide
CID 122287788
2,5-dichloro-N-[4-[(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)amino]phenyl]benzamide
CID 121032327
5-bromo-N-[4-[(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)amino]phenyl]furan-2-carboxamide
CID 27478387

Frequently Asked Questions

What is the IUPAC name of 3-iodo-N-[4-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]phenyl]benzamide?
The IUPAC name of 3-iodo-N-[4-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]phenyl]benzamide (CID 27478435) is 3-iodo-N-[4-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]phenyl]benzamide.
What is the SMILES notation for 3-iodo-N-[4-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]phenyl]benzamide?
The canonical SMILES for 3-iodo-N-[4-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]phenyl]benzamide is Cc1cc(N2CCCC2)nc(Nc2ccc(NC(=O)c3cccc(I)c3)cc2)n1.
What is the InChIKey of 3-iodo-N-[4-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]phenyl]benzamide?
The InChIKey is MEIIXHUZPMIFPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22IN5O/c1-15-13-20(28-11-2-3-12-28)27-22(24-15)26-19-9-7-18(8-10-19)25-21(29)16-5-4-6-17(23)14-16/h4-10,13-14H,2-3,11-12H2,1H3,(H,25,29)(H,24,26,27).
What are the key properties of 3-iodo-N-[4-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]phenyl]benzamide?
3-iodo-N-[4-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]phenyl]benzamide has a molecular weight of 499.36 g/mol, XLogP of 4.99, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-iodo-N-[4-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]phenyl]benzamide is sourced from PubChem (CID 27478435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).