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

C20H18BrN5 — CID 3008961

IUPAC4-N-(3-bromophenyl)-6-[(2-methylphenyl)methyl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
SMILESCc1ccccc1Cc1cc2c(Nc3cccc(Br)c3)nc(N)nc2[nH]1
InChIInChI=1S/C20H18BrN5/c1-12-5-2-3-6-13(12)9-16-11-17-18(25-20(22)26-19(17)24-16)23-15-8-4-7-14(21)10-15/h2-8,10-11H,9H2,1H3,(H4,22,23,24,25,26)
InChIKeyKMDRWXNIHZDMQA-UHFFFAOYSA-N
MW408.30 g/mol
LogP4.95
Rot. Bonds4

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

4-N-(3-bromophenyl)-6-[(2-methylphenyl)methyl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine (PubChem CID 3008961) has the molecular formula C20H18BrN5 and a molecular weight of 408.30 g/mol. Its IUPAC name is 4-N-(3-bromophenyl)-6-[(2-methylphenyl)methyl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-(3-bromophenyl)-6-[(2-methylphenyl)methyl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
PubChem CID3008961
Molecular FormulaC20H18BrN5
Molecular Weight408.30 g/mol
Exact Mass407.07
IUPAC Name4-N-(3-bromophenyl)-6-[(2-methylphenyl)methyl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
SMILESCc1ccccc1Cc1cc2c(Nc3cccc(Br)c3)nc(N)nc2[nH]1
InChIInChI=1S/C20H18BrN5/c1-12-5-2-3-6-13(12)9-16-11-17-18(25-20(22)26-19(17)24-16)23-15-8-4-7-14(21)10-15/h2-8,10-11H,9H2,1H3,(H4,22,23,24,25,26)
InChIKeyKMDRWXNIHZDMQA-UHFFFAOYSA-N
XLogP4.95
TPSA79.62 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.30
LogP ≤ 54.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-Amino-3-methyl-9H-pyrido(2,3-b)indole
CID 62244
5,7-diphenyl-2-propan-2-yl-1H-imidazo[4,5-b]pyridine
CID 16109428
2,6-Diphenyl-8-(1-ethylpropyl)-1-deazapurine
CID 16109429
2-(2-methylpropyl)-5,7-diphenyl-1H-imidazo[4,5-b]pyridine
CID 44418996
N-(3-bromophenyl)-5H-pyrimido[5,4-b]indol-4-amine
CID 5328385
N-phenyl-9H-pyrimido[4,5-b]indol-4-amine
CID 5328391
N-(3-bromophenyl)-9H-pyrimido[4,5-b]indol-4-amine
CID 5328392
N-(3-bromophenyl)-9-methyl-9H-pyrimido[4,5-b]indol-4-amine
CID 5328393
4-N-(3-bromophenyl)-9H-pyrimido[4,5-b]indole-2,4-diamine
CID 5328396
8-propyl-2,6-diphenyl-9H-purine
CID 11565892
5,6-Diphenyl-7h-Pyrrolo[2,3-D]pyrimidine-2,4-Diamine
CID 15761739
2,6-Diphenyl-8-methyl-1-deazapurine
CID 16109426

Frequently Asked Questions

What is the IUPAC name of 4-N-(3-bromophenyl)-6-[(2-methylphenyl)methyl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine?
The IUPAC name of 4-N-(3-bromophenyl)-6-[(2-methylphenyl)methyl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine (CID 3008961) is 4-N-(3-bromophenyl)-6-[(2-methylphenyl)methyl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-(3-bromophenyl)-6-[(2-methylphenyl)methyl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine?
The canonical SMILES for 4-N-(3-bromophenyl)-6-[(2-methylphenyl)methyl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine is Cc1ccccc1Cc1cc2c(Nc3cccc(Br)c3)nc(N)nc2[nH]1.
What is the InChIKey of 4-N-(3-bromophenyl)-6-[(2-methylphenyl)methyl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine?
The InChIKey is KMDRWXNIHZDMQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18BrN5/c1-12-5-2-3-6-13(12)9-16-11-17-18(25-20(22)26-19(17)24-16)23-15-8-4-7-14(21)10-15/h2-8,10-11H,9H2,1H3,(H4,22,23,24,25,26).
What are the key properties of 4-N-(3-bromophenyl)-6-[(2-methylphenyl)methyl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine?
4-N-(3-bromophenyl)-6-[(2-methylphenyl)methyl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine has a molecular weight of 408.30 g/mol, XLogP of 4.95, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(3-bromophenyl)-6-[(2-methylphenyl)methyl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine is sourced from PubChem (CID 3008961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).