N-(3-bromophenyl)-6-[(2-methylphenyl)methyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine

C20H17BrN4 — CID 46887074

IUPACN-(3-bromophenyl)-6-[(2-methylphenyl)methyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
SMILESCc1ccccc1Cc1cc2c(Nc3cccc(Br)c3)ncnc2[nH]1
InChIInChI=1S/C20H17BrN4/c1-13-5-2-3-6-14(13)9-17-11-18-19(22-12-23-20(18)25-17)24-16-8-4-7-15(21)10-16/h2-8,10-12H,9H2,1H3,(H2,22,23,24,25)
InChIKeyYBAKNSGHVALZHX-UHFFFAOYSA-N
MW393.29 g/mol
LogP5.36
Rot. Bonds4

About N-(3-bromophenyl)-6-[(2-methylphenyl)methyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine

N-(3-bromophenyl)-6-[(2-methylphenyl)methyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine (PubChem CID 46887074) has the molecular formula C20H17BrN4 and a molecular weight of 393.29 g/mol. Its IUPAC name is N-(3-bromophenyl)-6-[(2-methylphenyl)methyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-(3-bromophenyl)-6-[(2-methylphenyl)methyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
PubChem CID46887074
Molecular FormulaC20H17BrN4
Molecular Weight393.29 g/mol
Exact Mass392.06
IUPAC NameN-(3-bromophenyl)-6-[(2-methylphenyl)methyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
SMILESCc1ccccc1Cc1cc2c(Nc3cccc(Br)c3)ncnc2[nH]1
InChIInChI=1S/C20H17BrN4/c1-13-5-2-3-6-14(13)9-17-11-18-19(22-12-23-20(18)25-17)24-16-8-4-7-15(21)10-16/h2-8,10-12H,9H2,1H3,(H2,22,23,24,25)
InChIKeyYBAKNSGHVALZHX-UHFFFAOYSA-N
XLogP5.36
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.29
LogP ≤ 55.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(3-bromophenyl)-6-[(2-methylphenyl)methyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
The IUPAC name of N-(3-bromophenyl)-6-[(2-methylphenyl)methyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine (CID 46887074) is N-(3-bromophenyl)-6-[(2-methylphenyl)methyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for N-(3-bromophenyl)-6-[(2-methylphenyl)methyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
The canonical SMILES for N-(3-bromophenyl)-6-[(2-methylphenyl)methyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine is Cc1ccccc1Cc1cc2c(Nc3cccc(Br)c3)ncnc2[nH]1.
What is the InChIKey of N-(3-bromophenyl)-6-[(2-methylphenyl)methyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
The InChIKey is YBAKNSGHVALZHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17BrN4/c1-13-5-2-3-6-14(13)9-17-11-18-19(22-12-23-20(18)25-17)24-16-8-4-7-15(21)10-16/h2-8,10-12H,9H2,1H3,(H2,22,23,24,25).
What are the key properties of N-(3-bromophenyl)-6-[(2-methylphenyl)methyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
N-(3-bromophenyl)-6-[(2-methylphenyl)methyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine has a molecular weight of 393.29 g/mol, XLogP of 5.36, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-bromophenyl)-6-[(2-methylphenyl)methyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 46887074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).