2-N-[[2-(4-fluorophenyl)-3-methyl-1H-indol-5-yl]methyl]-4-N-methylpyrimidine-2,4-diamine

C21H20FN5 — CID 56863644

IUPAC2-N-[[2-(4-fluorophenyl)-3-methyl-1H-indol-5-yl]methyl]-4-N-methylpyrimidine-2,4-diamine
SMILESCNc1ccnc(NCc2ccc3[nH]c(-c4ccc(F)cc4)c(C)c3c2)n1
InChIInChI=1S/C21H20FN5/c1-13-17-11-14(12-25-21-24-10-9-19(23-2)27-21)3-8-18(17)26-20(13)15-4-6-16(22)7-5-15/h3-11,26H,12H2,1-2H3,(H2,23,24,25,27)
InChIKeyWHMRIQWZHYIMQO-UHFFFAOYSA-N
MW361.42 g/mol
LogP4.73
Rot. Bonds5

About 2-N-[[2-(4-fluorophenyl)-3-methyl-1H-indol-5-yl]methyl]-4-N-methylpyrimidine-2,4-diamine

2-N-[[2-(4-fluorophenyl)-3-methyl-1H-indol-5-yl]methyl]-4-N-methylpyrimidine-2,4-diamine (PubChem CID 56863644) has the molecular formula C21H20FN5 and a molecular weight of 361.42 g/mol. Its IUPAC name is 2-N-[[2-(4-fluorophenyl)-3-methyl-1H-indol-5-yl]methyl]-4-N-methylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-[[2-(4-fluorophenyl)-3-methyl-1H-indol-5-yl]methyl]-4-N-methylpyrimidine-2,4-diamine
PubChem CID56863644
Molecular FormulaC21H20FN5
Molecular Weight361.42 g/mol
Exact Mass361.17
IUPAC Name2-N-[[2-(4-fluorophenyl)-3-methyl-1H-indol-5-yl]methyl]-4-N-methylpyrimidine-2,4-diamine
SMILESCNc1ccnc(NCc2ccc3[nH]c(-c4ccc(F)cc4)c(C)c3c2)n1
InChIInChI=1S/C21H20FN5/c1-13-17-11-14(12-25-21-24-10-9-19(23-2)27-21)3-8-18(17)26-20(13)15-4-6-16(22)7-5-15/h3-11,26H,12H2,1-2H3,(H2,23,24,25,27)
InChIKeyWHMRIQWZHYIMQO-UHFFFAOYSA-N
XLogP4.73
TPSA65.63 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.42
LogP ≤ 54.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-N-[[2-(4-fluorophenyl)-3-methyl-1H-indol-5-yl]methyl]-4-N-methylpyrimidine-2,4-diamine?
The IUPAC name of 2-N-[[2-(4-fluorophenyl)-3-methyl-1H-indol-5-yl]methyl]-4-N-methylpyrimidine-2,4-diamine (CID 56863644) is 2-N-[[2-(4-fluorophenyl)-3-methyl-1H-indol-5-yl]methyl]-4-N-methylpyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-[[2-(4-fluorophenyl)-3-methyl-1H-indol-5-yl]methyl]-4-N-methylpyrimidine-2,4-diamine?
The canonical SMILES for 2-N-[[2-(4-fluorophenyl)-3-methyl-1H-indol-5-yl]methyl]-4-N-methylpyrimidine-2,4-diamine is CNc1ccnc(NCc2ccc3[nH]c(-c4ccc(F)cc4)c(C)c3c2)n1.
What is the InChIKey of 2-N-[[2-(4-fluorophenyl)-3-methyl-1H-indol-5-yl]methyl]-4-N-methylpyrimidine-2,4-diamine?
The InChIKey is WHMRIQWZHYIMQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FN5/c1-13-17-11-14(12-25-21-24-10-9-19(23-2)27-21)3-8-18(17)26-20(13)15-4-6-16(22)7-5-15/h3-11,26H,12H2,1-2H3,(H2,23,24,25,27).
What are the key properties of 2-N-[[2-(4-fluorophenyl)-3-methyl-1H-indol-5-yl]methyl]-4-N-methylpyrimidine-2,4-diamine?
2-N-[[2-(4-fluorophenyl)-3-methyl-1H-indol-5-yl]methyl]-4-N-methylpyrimidine-2,4-diamine has a molecular weight of 361.42 g/mol, XLogP of 4.73, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[[2-(4-fluorophenyl)-3-methyl-1H-indol-5-yl]methyl]-4-N-methylpyrimidine-2,4-diamine is sourced from PubChem (CID 56863644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).