N-[4-[(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)amino]phenyl]-4-pyrrol-1-ylbenzamide

C26H26N6O — CID 122295711

IUPACN-[4-[(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)amino]phenyl]-4-pyrrol-1-ylbenzamide
SMILESCc1cc(Nc2ccc(NC(=O)c3ccc(-n4cccc4)cc3)cc2)nc(N2CCCC2)n1
InChIInChI=1S/C26H26N6O/c1-19-18-24(30-26(27-19)32-16-4-5-17-32)28-21-8-10-22(11-9-21)29-25(33)20-6-12-23(13-7-20)31-14-2-3-15-31/h2-3,6-15,18H,4-5,16-17H2,1H3,(H,29,33)(H,27,28,30)
InChIKeyIJJFHISEEAIBRC-UHFFFAOYSA-N
MW438.54 g/mol
LogP5.17
Rot. Bonds6

About N-[4-[(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)amino]phenyl]-4-pyrrol-1-ylbenzamide

N-[4-[(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)amino]phenyl]-4-pyrrol-1-ylbenzamide (PubChem CID 122295711) has the molecular formula C26H26N6O and a molecular weight of 438.54 g/mol. Its IUPAC name is N-[4-[(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)amino]phenyl]-4-pyrrol-1-ylbenzamide.

Molecular Properties

Compound NameN-[4-[(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)amino]phenyl]-4-pyrrol-1-ylbenzamide
PubChem CID122295711
Molecular FormulaC26H26N6O
Molecular Weight438.54 g/mol
Exact Mass438.22
IUPAC NameN-[4-[(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)amino]phenyl]-4-pyrrol-1-ylbenzamide
SMILESCc1cc(Nc2ccc(NC(=O)c3ccc(-n4cccc4)cc3)cc2)nc(N2CCCC2)n1
InChIInChI=1S/C26H26N6O/c1-19-18-24(30-26(27-19)32-16-4-5-17-32)28-21-8-10-22(11-9-21)29-25(33)20-6-12-23(13-7-20)31-14-2-3-15-31/h2-3,6-15,18H,4-5,16-17H2,1H3,(H,29,33)(H,27,28,30)
InChIKeyIJJFHISEEAIBRC-UHFFFAOYSA-N
XLogP5.17
TPSA75.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.54
LogP ≤ 55.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3,5-dimethyl-N-[4-[(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)amino]phenyl]benzamide
CID 121090382
3,4-dimethoxy-N-[4-[(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)amino]phenyl]benzamide
CID 53047832
5-fluoro-N-[4-[(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)amino]phenyl]pyridine-3-carboxamide
CID 122295763
N-[4-[(6-methyl-2-piperidin-1-ylpyrimidin-4-yl)amino]phenyl]-3,5-dinitrobenzamide
CID 121090446
6-methyl-N-(4-piperidin-1-ylphenyl)-2-pyrrolidin-1-ylpyrimidin-4-amine
CID 112909558
N-[4-[(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)amino]phenyl]-3-(trifluoromethoxy)benzamide
CID 122295692
N-[4-[(6-methyl-2-piperidin-1-ylpyrimidin-4-yl)amino]phenyl]-1,3-benzothiazole-6-carboxamide
CID 122295849
1-[4-[4-methyl-6-(4-pyrrolidin-1-ylanilino)pyrimidin-2-yl]piperazin-1-yl]ethanone
CID 112915082
3,4-dimethyl-N-[4-[(6-methyl-2-morpholin-4-ylpyrimidin-4-yl)amino]phenyl]benzamide
CID 53047898
4-cyano-N-[4-[(6-methyl-2-morpholin-4-ylpyrimidin-4-yl)amino]phenyl]benzamide
CID 122326059
1-methyl-N-[4-[(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)amino]phenyl]-6-oxopyridazine-3-carboxamide
CID 122295615
2-ethyl-N-[4-[(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)amino]phenyl]butanamide
CID 121090365

Frequently Asked Questions

What is the IUPAC name of N-[4-[(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)amino]phenyl]-4-pyrrol-1-ylbenzamide?
The IUPAC name of N-[4-[(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)amino]phenyl]-4-pyrrol-1-ylbenzamide (CID 122295711) is N-[4-[(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)amino]phenyl]-4-pyrrol-1-ylbenzamide.
What is the SMILES notation for N-[4-[(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)amino]phenyl]-4-pyrrol-1-ylbenzamide?
The canonical SMILES for N-[4-[(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)amino]phenyl]-4-pyrrol-1-ylbenzamide is Cc1cc(Nc2ccc(NC(=O)c3ccc(-n4cccc4)cc3)cc2)nc(N2CCCC2)n1.
What is the InChIKey of N-[4-[(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)amino]phenyl]-4-pyrrol-1-ylbenzamide?
The InChIKey is IJJFHISEEAIBRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N6O/c1-19-18-24(30-26(27-19)32-16-4-5-17-32)28-21-8-10-22(11-9-21)29-25(33)20-6-12-23(13-7-20)31-14-2-3-15-31/h2-3,6-15,18H,4-5,16-17H2,1H3,(H,29,33)(H,27,28,30).
What are the key properties of N-[4-[(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)amino]phenyl]-4-pyrrol-1-ylbenzamide?
N-[4-[(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)amino]phenyl]-4-pyrrol-1-ylbenzamide has a molecular weight of 438.54 g/mol, XLogP of 5.17, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)amino]phenyl]-4-pyrrol-1-ylbenzamide is sourced from PubChem (CID 122295711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).