4-N-benzyl-5-bromo-2-N-[3-(1,2,3,6-tetrahydropyridin-4-yl)-1H-indol-5-yl]pyrimidine-2,4-diamine

C24H23BrN6 — CID 10322701

IUPAC4-N-benzyl-5-bromo-2-N-[3-(1,2,3,6-tetrahydropyridin-4-yl)-1H-indol-5-yl]pyrimidine-2,4-diamine
SMILESBrc1cnc(Nc2ccc3[nH]cc(C4=CCNCC4)c3c2)nc1NCc1ccccc1
InChIInChI=1S/C24H23BrN6/c25-21-15-29-24(31-23(21)28-13-16-4-2-1-3-5-16)30-18-6-7-22-19(12-18)20(14-27-22)17-8-10-26-11-9-17/h1-8,12,14-15,26-27H,9-11,13H2,(H2,28,29,30,31)
InChIKeyMFXUTOPAELMKHB-UHFFFAOYSA-N
MW475.39 g/mol
LogP5.45
Rot. Bonds6

About 4-N-benzyl-5-bromo-2-N-[3-(1,2,3,6-tetrahydropyridin-4-yl)-1H-indol-5-yl]pyrimidine-2,4-diamine

4-N-benzyl-5-bromo-2-N-[3-(1,2,3,6-tetrahydropyridin-4-yl)-1H-indol-5-yl]pyrimidine-2,4-diamine (PubChem CID 10322701) has the molecular formula C24H23BrN6 and a molecular weight of 475.39 g/mol. Its IUPAC name is 4-N-benzyl-5-bromo-2-N-[3-(1,2,3,6-tetrahydropyridin-4-yl)-1H-indol-5-yl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-benzyl-5-bromo-2-N-[3-(1,2,3,6-tetrahydropyridin-4-yl)-1H-indol-5-yl]pyrimidine-2,4-diamine
PubChem CID10322701
Molecular FormulaC24H23BrN6
Molecular Weight475.39 g/mol
Exact Mass474.12
IUPAC Name4-N-benzyl-5-bromo-2-N-[3-(1,2,3,6-tetrahydropyridin-4-yl)-1H-indol-5-yl]pyrimidine-2,4-diamine
SMILESBrc1cnc(Nc2ccc3[nH]cc(C4=CCNCC4)c3c2)nc1NCc1ccccc1
InChIInChI=1S/C24H23BrN6/c25-21-15-29-24(31-23(21)28-13-16-4-2-1-3-5-16)30-18-6-7-22-19(12-18)20(14-27-22)17-8-10-26-11-9-17/h1-8,12,14-15,26-27H,9-11,13H2,(H2,28,29,30,31)
InChIKeyMFXUTOPAELMKHB-UHFFFAOYSA-N
XLogP5.45
TPSA77.66 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.39
LogP ≤ 55.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-N-benzyl-5-bromo-2-N-[3-(1,2,3,6-tetrahydropyridin-4-yl)-1H-indol-5-yl]pyrimidine-2,4-diamine?
The IUPAC name of 4-N-benzyl-5-bromo-2-N-[3-(1,2,3,6-tetrahydropyridin-4-yl)-1H-indol-5-yl]pyrimidine-2,4-diamine (CID 10322701) is 4-N-benzyl-5-bromo-2-N-[3-(1,2,3,6-tetrahydropyridin-4-yl)-1H-indol-5-yl]pyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-benzyl-5-bromo-2-N-[3-(1,2,3,6-tetrahydropyridin-4-yl)-1H-indol-5-yl]pyrimidine-2,4-diamine?
The canonical SMILES for 4-N-benzyl-5-bromo-2-N-[3-(1,2,3,6-tetrahydropyridin-4-yl)-1H-indol-5-yl]pyrimidine-2,4-diamine is Brc1cnc(Nc2ccc3[nH]cc(C4=CCNCC4)c3c2)nc1NCc1ccccc1.
What is the InChIKey of 4-N-benzyl-5-bromo-2-N-[3-(1,2,3,6-tetrahydropyridin-4-yl)-1H-indol-5-yl]pyrimidine-2,4-diamine?
The InChIKey is MFXUTOPAELMKHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23BrN6/c25-21-15-29-24(31-23(21)28-13-16-4-2-1-3-5-16)30-18-6-7-22-19(12-18)20(14-27-22)17-8-10-26-11-9-17/h1-8,12,14-15,26-27H,9-11,13H2,(H2,28,29,30,31).
What are the key properties of 4-N-benzyl-5-bromo-2-N-[3-(1,2,3,6-tetrahydropyridin-4-yl)-1H-indol-5-yl]pyrimidine-2,4-diamine?
4-N-benzyl-5-bromo-2-N-[3-(1,2,3,6-tetrahydropyridin-4-yl)-1H-indol-5-yl]pyrimidine-2,4-diamine has a molecular weight of 475.39 g/mol, XLogP of 5.45, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-benzyl-5-bromo-2-N-[3-(1,2,3,6-tetrahydropyridin-4-yl)-1H-indol-5-yl]pyrimidine-2,4-diamine is sourced from PubChem (CID 10322701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).