4-N-[3-(2,5-dihydropyrrol-1-yl)propyl]-2-N-(3-pyridin-4-ylphenyl)pyrimidine-2,4-diamine

C22H24N6 — CID 90748374

IUPAC4-N-[3-(2,5-dihydropyrrol-1-yl)propyl]-2-N-(3-pyridin-4-ylphenyl)pyrimidine-2,4-diamine
SMILESC1=CCN(CCCNc2ccnc(Nc3cccc(-c4ccncc4)c3)n2)C1
InChIInChI=1S/C22H24N6/c1-2-15-28(14-1)16-4-10-24-21-9-13-25-22(27-21)26-20-6-3-5-19(17-20)18-7-11-23-12-8-18/h1-3,5-9,11-13,17H,4,10,14-16H2,(H2,24,25,26,27)
InChIKeyWJKZZRAWFOYXPP-UHFFFAOYSA-N
MW372.48 g/mol
LogP3.96
Rot. Bonds8

About 4-N-[3-(2,5-dihydropyrrol-1-yl)propyl]-2-N-(3-pyridin-4-ylphenyl)pyrimidine-2,4-diamine

4-N-[3-(2,5-dihydropyrrol-1-yl)propyl]-2-N-(3-pyridin-4-ylphenyl)pyrimidine-2,4-diamine (PubChem CID 90748374) has the molecular formula C22H24N6 and a molecular weight of 372.48 g/mol. Its IUPAC name is 4-N-[3-(2,5-dihydropyrrol-1-yl)propyl]-2-N-(3-pyridin-4-ylphenyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-[3-(2,5-dihydropyrrol-1-yl)propyl]-2-N-(3-pyridin-4-ylphenyl)pyrimidine-2,4-diamine
PubChem CID90748374
Molecular FormulaC22H24N6
Molecular Weight372.48 g/mol
Exact Mass372.21
IUPAC Name4-N-[3-(2,5-dihydropyrrol-1-yl)propyl]-2-N-(3-pyridin-4-ylphenyl)pyrimidine-2,4-diamine
SMILESC1=CCN(CCCNc2ccnc(Nc3cccc(-c4ccncc4)c3)n2)C1
InChIInChI=1S/C22H24N6/c1-2-15-28(14-1)16-4-10-24-21-9-13-25-22(27-21)26-20-6-3-5-19(17-20)18-7-11-23-12-8-18/h1-3,5-9,11-13,17H,4,10,14-16H2,(H2,24,25,26,27)
InChIKeyWJKZZRAWFOYXPP-UHFFFAOYSA-N
XLogP3.96
TPSA65.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.48
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-N-[3-(2,4-dihydroimidazol-3-yl)propyl]-2-N-(3-pyridin-4-ylphenyl)pyrimidine-2,4-diamine
CID 91613573
4-N-(3-morpholin-4-ylpropyl)-2-N-(3-pyridin-4-ylphenyl)pyrimidine-2,4-diamine
CID 24797792
4-N-[3-(2,5-dihydropyrrol-1-yl)propyl]-2-N-(3-pyridin-2-ylphenyl)pyrimidine-2,4-diamine
CID 91262527
2-N-[3-(3-chlorophenyl)phenyl]-4-N-(3-pyrrolidin-1-ylpropyl)pyrimidine-2,4-diamine
CID 24798343
2-N-[3-(3-methoxyphenyl)phenyl]-4-N-(3-piperidin-1-ylpropyl)pyrimidine-2,4-diamine
CID 24798064
2-N-[3-(3-chlorophenyl)phenyl]-4-N-[3-(2,4-dihydroimidazol-3-yl)propyl]pyrimidine-2,4-diamine
CID 90871154
2-N-[3-(3-nitrophenyl)phenyl]-4-N-(3-piperazin-1-ylpropyl)pyrimidine-2,4-diamine
CID 24798345
4-N-[3-(1,3-dihydropyrazol-2-yl)propyl]-2-N-(3-pyridin-2-ylphenyl)pyrimidine-2,4-diamine
CID 140520845
2-N-(3-methylphenyl)-4-N-(3-piperazin-1-ylpropyl)pyrimidine-2,4-diamine
CID 91217991
4-N-[3-(1,3-dihydropyrazol-2-yl)propyl]-2-N-[3-(1H-indol-3-yl)phenyl]pyrimidine-2,4-diamine
CID 140520844
2-N-[3-(1H-indol-3-yl)phenyl]-4-N-(3-piperazin-1-ylpropyl)pyrimidine-2,4-diamine
CID 24798522
4-N-(3-imidazolidin-1-ylpropyl)-2-N-[3-(1H-indol-2-yl)phenyl]pyrimidine-2,4-diamine
CID 91390289

Frequently Asked Questions

What is the IUPAC name of 4-N-[3-(2,5-dihydropyrrol-1-yl)propyl]-2-N-(3-pyridin-4-ylphenyl)pyrimidine-2,4-diamine?
The IUPAC name of 4-N-[3-(2,5-dihydropyrrol-1-yl)propyl]-2-N-(3-pyridin-4-ylphenyl)pyrimidine-2,4-diamine (CID 90748374) is 4-N-[3-(2,5-dihydropyrrol-1-yl)propyl]-2-N-(3-pyridin-4-ylphenyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-[3-(2,5-dihydropyrrol-1-yl)propyl]-2-N-(3-pyridin-4-ylphenyl)pyrimidine-2,4-diamine?
The canonical SMILES for 4-N-[3-(2,5-dihydropyrrol-1-yl)propyl]-2-N-(3-pyridin-4-ylphenyl)pyrimidine-2,4-diamine is C1=CCN(CCCNc2ccnc(Nc3cccc(-c4ccncc4)c3)n2)C1.
What is the InChIKey of 4-N-[3-(2,5-dihydropyrrol-1-yl)propyl]-2-N-(3-pyridin-4-ylphenyl)pyrimidine-2,4-diamine?
The InChIKey is WJKZZRAWFOYXPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N6/c1-2-15-28(14-1)16-4-10-24-21-9-13-25-22(27-21)26-20-6-3-5-19(17-20)18-7-11-23-12-8-18/h1-3,5-9,11-13,17H,4,10,14-16H2,(H2,24,25,26,27).
What are the key properties of 4-N-[3-(2,5-dihydropyrrol-1-yl)propyl]-2-N-(3-pyridin-4-ylphenyl)pyrimidine-2,4-diamine?
4-N-[3-(2,5-dihydropyrrol-1-yl)propyl]-2-N-(3-pyridin-4-ylphenyl)pyrimidine-2,4-diamine has a molecular weight of 372.48 g/mol, XLogP of 3.96, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[3-(2,5-dihydropyrrol-1-yl)propyl]-2-N-(3-pyridin-4-ylphenyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 90748374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).