2-N-[2-(5-fluoro-1H-indol-3-yl)ethyl]-4-N-(1-phenylethyl)pyrimidine-2,4-diamine

C22H22FN5 — CID 139972357

IUPAC2-N-[2-(5-fluoro-1H-indol-3-yl)ethyl]-4-N-(1-phenylethyl)pyrimidine-2,4-diamine
SMILESCC(Nc1ccnc(NCCc2c[nH]c3ccc(F)cc23)n1)c1ccccc1
InChIInChI=1S/C22H22FN5/c1-15(16-5-3-2-4-6-16)27-21-10-12-25-22(28-21)24-11-9-17-14-26-20-8-7-18(23)13-19(17)20/h2-8,10,12-15,26H,9,11H2,1H3,(H2,24,25,27,28)
InChIKeyCXUBQNRLBQJYFX-UHFFFAOYSA-N
MW375.45 g/mol
LogP4.92
Rot. Bonds7

About 2-N-[2-(5-fluoro-1H-indol-3-yl)ethyl]-4-N-(1-phenylethyl)pyrimidine-2,4-diamine

2-N-[2-(5-fluoro-1H-indol-3-yl)ethyl]-4-N-(1-phenylethyl)pyrimidine-2,4-diamine (PubChem CID 139972357) has the molecular formula C22H22FN5 and a molecular weight of 375.45 g/mol. Its IUPAC name is 2-N-[2-(5-fluoro-1H-indol-3-yl)ethyl]-4-N-(1-phenylethyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-[2-(5-fluoro-1H-indol-3-yl)ethyl]-4-N-(1-phenylethyl)pyrimidine-2,4-diamine
PubChem CID139972357
Molecular FormulaC22H22FN5
Molecular Weight375.45 g/mol
Exact Mass375.19
IUPAC Name2-N-[2-(5-fluoro-1H-indol-3-yl)ethyl]-4-N-(1-phenylethyl)pyrimidine-2,4-diamine
SMILESCC(Nc1ccnc(NCCc2c[nH]c3ccc(F)cc23)n1)c1ccccc1
InChIInChI=1S/C22H22FN5/c1-15(16-5-3-2-4-6-16)27-21-10-12-25-22(28-21)24-11-9-17-14-26-20-8-7-18(23)13-19(17)20/h2-8,10,12-15,26H,9,11H2,1H3,(H2,24,25,27,28)
InChIKeyCXUBQNRLBQJYFX-UHFFFAOYSA-N
XLogP4.92
TPSA65.63 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.45
LogP ≤ 54.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 2-N-[2-(5-fluoro-1H-indol-3-yl)ethyl]-4-N-(1-phenylethyl)pyrimidine-2,4-diamine with MolForge

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Related Compounds

4-N-[2-(1H-indol-3-yl)ethyl]-2-N-(3-methylbutyl)pyrimidine-2,4-diamine
CID 112896684
2-[2-(1H-indol-3-yl)ethylamino]-N-(1-phenylethyl)pyrimidine-4-carboxamide
CID 109304866
4-(4-fluorophenoxy)-N-[2-(1H-indol-3-yl)ethyl]pyrimidin-2-amine
CID 56553608
4-N-[2-(1H-indol-3-yl)ethyl]-2-N-[2-(2-methoxyphenyl)ethyl]pyrimidine-2,4-diamine
CID 112895017
2-N-[2-(1H-indol-3-yl)ethyl]-4-N-[2-(2-methoxyphenyl)ethyl]pyrimidine-2,4-diamine
CID 112894903
2-N-(3-fluorophenyl)-4-N-[2-(1H-indol-3-yl)ethyl]pyrimidine-2,4-diamine
CID 112896748
2-N-butyl-4-N-[2-(1H-indol-3-yl)ethyl]pyrimidine-2,4-diamine
CID 112883035
2-N-[2-(1H-indol-3-yl)ethyl]-4-N-(3-methoxypropyl)pyrimidine-2,4-diamine
CID 112886032
4-N-(1H-indol-5-ylmethyl)-2-N-[2-(5-phenoxy-1H-indol-3-yl)ethyl]pyrimidine-2,4-diamine
CID 123644006
2-N-[2-(1H-indol-3-yl)ethyl]-4-N-(pyridin-2-ylmethyl)pyrimidine-2,4-diamine
CID 112893147
4-N-(2,4-difluorophenyl)-2-N-[2-(1H-indol-3-yl)ethyl]-6-methylpyrimidine-2,4-diamine
CID 112922491
2-N-[2-(1H-indol-3-yl)ethyl]-6-phenyl-4-N-propan-2-ylpyrimidine-2,4-diamine
CID 112932688

Frequently Asked Questions

What is the IUPAC name of 2-N-[2-(5-fluoro-1H-indol-3-yl)ethyl]-4-N-(1-phenylethyl)pyrimidine-2,4-diamine?
The IUPAC name of 2-N-[2-(5-fluoro-1H-indol-3-yl)ethyl]-4-N-(1-phenylethyl)pyrimidine-2,4-diamine (CID 139972357) is 2-N-[2-(5-fluoro-1H-indol-3-yl)ethyl]-4-N-(1-phenylethyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-[2-(5-fluoro-1H-indol-3-yl)ethyl]-4-N-(1-phenylethyl)pyrimidine-2,4-diamine?
The canonical SMILES for 2-N-[2-(5-fluoro-1H-indol-3-yl)ethyl]-4-N-(1-phenylethyl)pyrimidine-2,4-diamine is CC(Nc1ccnc(NCCc2c[nH]c3ccc(F)cc23)n1)c1ccccc1.
What is the InChIKey of 2-N-[2-(5-fluoro-1H-indol-3-yl)ethyl]-4-N-(1-phenylethyl)pyrimidine-2,4-diamine?
The InChIKey is CXUBQNRLBQJYFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN5/c1-15(16-5-3-2-4-6-16)27-21-10-12-25-22(28-21)24-11-9-17-14-26-20-8-7-18(23)13-19(17)20/h2-8,10,12-15,26H,9,11H2,1H3,(H2,24,25,27,28).
What are the key properties of 2-N-[2-(5-fluoro-1H-indol-3-yl)ethyl]-4-N-(1-phenylethyl)pyrimidine-2,4-diamine?
2-N-[2-(5-fluoro-1H-indol-3-yl)ethyl]-4-N-(1-phenylethyl)pyrimidine-2,4-diamine has a molecular weight of 375.45 g/mol, XLogP of 4.92, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[2-(5-fluoro-1H-indol-3-yl)ethyl]-4-N-(1-phenylethyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 139972357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).