4-N-(3-bromophenyl)-6-(2-pyridin-2-ylethyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine

C19H17BrN6 — CID 10047098

IUPAC4-N-(3-bromophenyl)-6-(2-pyridin-2-ylethyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
SMILESNc1nc(Nc2cccc(Br)c2)c2cc(CCc3ccccn3)[nH]c2n1
InChIInChI=1S/C19H17BrN6/c20-12-4-3-6-14(10-12)23-17-16-11-15(24-18(16)26-19(21)25-17)8-7-13-5-1-2-9-22-13/h1-6,9-11H,7-8H2,(H4,21,23,24,25,26)
InChIKeyIHMGTTHADPULSV-UHFFFAOYSA-N
MW409.29 g/mol
LogP4.23
Rot. Bonds5

About 4-N-(3-bromophenyl)-6-(2-pyridin-2-ylethyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine

4-N-(3-bromophenyl)-6-(2-pyridin-2-ylethyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine (PubChem CID 10047098) has the molecular formula C19H17BrN6 and a molecular weight of 409.29 g/mol. Its IUPAC name is 4-N-(3-bromophenyl)-6-(2-pyridin-2-ylethyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-(3-bromophenyl)-6-(2-pyridin-2-ylethyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
PubChem CID10047098
Molecular FormulaC19H17BrN6
Molecular Weight409.29 g/mol
Exact Mass408.07
IUPAC Name4-N-(3-bromophenyl)-6-(2-pyridin-2-ylethyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
SMILESNc1nc(Nc2cccc(Br)c2)c2cc(CCc3ccccn3)[nH]c2n1
InChIInChI=1S/C19H17BrN6/c20-12-4-3-6-14(10-12)23-17-16-11-15(24-18(16)26-19(21)25-17)8-7-13-5-1-2-9-22-13/h1-6,9-11H,7-8H2,(H4,21,23,24,25,26)
InChIKeyIHMGTTHADPULSV-UHFFFAOYSA-N
XLogP4.23
TPSA92.51 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.29
LogP ≤ 54.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-N-(3-bromophenyl)-6-(2-pyridin-2-ylethyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine?
The IUPAC name of 4-N-(3-bromophenyl)-6-(2-pyridin-2-ylethyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine (CID 10047098) is 4-N-(3-bromophenyl)-6-(2-pyridin-2-ylethyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-(3-bromophenyl)-6-(2-pyridin-2-ylethyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine?
The canonical SMILES for 4-N-(3-bromophenyl)-6-(2-pyridin-2-ylethyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine is Nc1nc(Nc2cccc(Br)c2)c2cc(CCc3ccccn3)[nH]c2n1.
What is the InChIKey of 4-N-(3-bromophenyl)-6-(2-pyridin-2-ylethyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine?
The InChIKey is IHMGTTHADPULSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17BrN6/c20-12-4-3-6-14(10-12)23-17-16-11-15(24-18(16)26-19(21)25-17)8-7-13-5-1-2-9-22-13/h1-6,9-11H,7-8H2,(H4,21,23,24,25,26).
What are the key properties of 4-N-(3-bromophenyl)-6-(2-pyridin-2-ylethyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine?
4-N-(3-bromophenyl)-6-(2-pyridin-2-ylethyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine has a molecular weight of 409.29 g/mol, XLogP of 4.23, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(3-bromophenyl)-6-(2-pyridin-2-ylethyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine is sourced from PubChem (CID 10047098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).