2-N-[3-(1H-indol-3-yl)phenyl]-4-N-(3-piperazin-1-ylpropyl)pyrimidine-2,4-diamine

C25H29N7 — CID 24798522

IUPAC2-N-[3-(1H-indol-3-yl)phenyl]-4-N-(3-piperazin-1-ylpropyl)pyrimidine-2,4-diamine
SMILESc1cc(Nc2nccc(NCCCN3CCNCC3)n2)cc(-c2c[nH]c3ccccc23)c1
InChIInChI=1S/C25H29N7/c1-2-8-23-21(7-1)22(18-29-23)19-5-3-6-20(17-19)30-25-28-11-9-24(31-25)27-10-4-14-32-15-12-26-13-16-32/h1-3,5-9,11,17-18,26,29H,4,10,12-16H2,(H2,27,28,30,31)
InChIKeyKGCODYNSOQHKLZ-UHFFFAOYSA-N
MW427.56 g/mol
LogP4.08
Rot. Bonds8

About 2-N-[3-(1H-indol-3-yl)phenyl]-4-N-(3-piperazin-1-ylpropyl)pyrimidine-2,4-diamine

2-N-[3-(1H-indol-3-yl)phenyl]-4-N-(3-piperazin-1-ylpropyl)pyrimidine-2,4-diamine (PubChem CID 24798522) has the molecular formula C25H29N7 and a molecular weight of 427.56 g/mol. Its IUPAC name is 2-N-[3-(1H-indol-3-yl)phenyl]-4-N-(3-piperazin-1-ylpropyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-[3-(1H-indol-3-yl)phenyl]-4-N-(3-piperazin-1-ylpropyl)pyrimidine-2,4-diamine
PubChem CID24798522
Molecular FormulaC25H29N7
Molecular Weight427.56 g/mol
Exact Mass427.25
IUPAC Name2-N-[3-(1H-indol-3-yl)phenyl]-4-N-(3-piperazin-1-ylpropyl)pyrimidine-2,4-diamine
SMILESc1cc(Nc2nccc(NCCCN3CCNCC3)n2)cc(-c2c[nH]c3ccccc23)c1
InChIInChI=1S/C25H29N7/c1-2-8-23-21(7-1)22(18-29-23)19-5-3-6-20(17-19)30-25-28-11-9-24(31-25)27-10-4-14-32-15-12-26-13-16-32/h1-3,5-9,11,17-18,26,29H,4,10,12-16H2,(H2,27,28,30,31)
InChIKeyKGCODYNSOQHKLZ-UHFFFAOYSA-N
XLogP4.08
TPSA80.90 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.56
LogP ≤ 54.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-N-[3-(1,3-dihydropyrazol-2-yl)propyl]-2-N-[3-(1H-indol-3-yl)phenyl]pyrimidine-2,4-diamine
CID 140520844
4-N-(3-imidazolidin-1-ylpropyl)-2-N-[3-(1H-indol-2-yl)phenyl]pyrimidine-2,4-diamine
CID 91390289
2-N-(3-methylphenyl)-4-N-(3-piperazin-1-ylpropyl)pyrimidine-2,4-diamine
CID 91217991
2-N-[3-(3-nitrophenyl)phenyl]-4-N-(3-piperazin-1-ylpropyl)pyrimidine-2,4-diamine
CID 24798345
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
4-N-(3-imidazolidin-1-ylpropyl)-5-[3-(1H-indol-3-yl)phenyl]pyrimidine-2,4-diamine
CID 68911721
2-N-[3-(3-methoxyphenyl)phenyl]-4-N-(3-piperidin-1-ylpropyl)pyrimidine-2,4-diamine
CID 24798064
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-4-ylphenyl)pyrimidine-2,4-diamine
CID 90748374
2-N-(3-fluorophenyl)-4-N-[2-(1H-indol-3-yl)ethyl]pyrimidine-2,4-diamine
CID 112896748
4-N-[3-(2,4-dihydroimidazol-3-yl)propyl]-2-N-(3-pyridin-4-ylphenyl)pyrimidine-2,4-diamine
CID 91613573

Frequently Asked Questions

What is the IUPAC name of 2-N-[3-(1H-indol-3-yl)phenyl]-4-N-(3-piperazin-1-ylpropyl)pyrimidine-2,4-diamine?
The IUPAC name of 2-N-[3-(1H-indol-3-yl)phenyl]-4-N-(3-piperazin-1-ylpropyl)pyrimidine-2,4-diamine (CID 24798522) is 2-N-[3-(1H-indol-3-yl)phenyl]-4-N-(3-piperazin-1-ylpropyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-[3-(1H-indol-3-yl)phenyl]-4-N-(3-piperazin-1-ylpropyl)pyrimidine-2,4-diamine?
The canonical SMILES for 2-N-[3-(1H-indol-3-yl)phenyl]-4-N-(3-piperazin-1-ylpropyl)pyrimidine-2,4-diamine is c1cc(Nc2nccc(NCCCN3CCNCC3)n2)cc(-c2c[nH]c3ccccc23)c1.
What is the InChIKey of 2-N-[3-(1H-indol-3-yl)phenyl]-4-N-(3-piperazin-1-ylpropyl)pyrimidine-2,4-diamine?
The InChIKey is KGCODYNSOQHKLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N7/c1-2-8-23-21(7-1)22(18-29-23)19-5-3-6-20(17-19)30-25-28-11-9-24(31-25)27-10-4-14-32-15-12-26-13-16-32/h1-3,5-9,11,17-18,26,29H,4,10,12-16H2,(H2,27,28,30,31).
What are the key properties of 2-N-[3-(1H-indol-3-yl)phenyl]-4-N-(3-piperazin-1-ylpropyl)pyrimidine-2,4-diamine?
2-N-[3-(1H-indol-3-yl)phenyl]-4-N-(3-piperazin-1-ylpropyl)pyrimidine-2,4-diamine has a molecular weight of 427.56 g/mol, XLogP of 4.08, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[3-(1H-indol-3-yl)phenyl]-4-N-(3-piperazin-1-ylpropyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 24798522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).