4-[4-[1-(3-methylphenyl)ethylamino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenol;hydrobromide

C21H21BrN4O — CID 56934981

IUPAC4-[4-[1-(3-methylphenyl)ethylamino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenol;hydrobromide
SMILESBr.Cc1cccc(C(C)Nc2ncnc3[nH]c(-c4ccc(O)cc4)cc23)c1
InChIInChI=1S/C21H20N4O.BrH/c1-13-4-3-5-16(10-13)14(2)24-20-18-11-19(25-21(18)23-12-22-20)15-6-8-17(26)9-7-15;/h3-12,14,26H,1-2H3,(H2,22,23,24,25);1H
InChIKeyAWPWGANTHHZBSL-UHFFFAOYSA-N
MW425.33 g/mol
LogP5.39
Rot. Bonds4

About 4-[4-[1-(3-methylphenyl)ethylamino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenol;hydrobromide

4-[4-[1-(3-methylphenyl)ethylamino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenol;hydrobromide (PubChem CID 56934981) has the molecular formula C21H21BrN4O and a molecular weight of 425.33 g/mol. Its IUPAC name is 4-[4-[1-(3-methylphenyl)ethylamino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenol;hydrobromide.

Molecular Properties

Compound Name4-[4-[1-(3-methylphenyl)ethylamino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenol;hydrobromide
PubChem CID56934981
Molecular FormulaC21H21BrN4O
Molecular Weight425.33 g/mol
Exact Mass424.09
IUPAC Name4-[4-[1-(3-methylphenyl)ethylamino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenol;hydrobromide
SMILESBr.Cc1cccc(C(C)Nc2ncnc3[nH]c(-c4ccc(O)cc4)cc23)c1
InChIInChI=1S/C21H20N4O.BrH/c1-13-4-3-5-16(10-13)14(2)24-20-18-11-19(25-21(18)23-12-22-20)15-6-8-17(26)9-7-15;/h3-12,14,26H,1-2H3,(H2,22,23,24,25);1H
InChIKeyAWPWGANTHHZBSL-UHFFFAOYSA-N
XLogP5.39
TPSA73.83 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.33
LogP ≤ 55.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[1-(3-methylphenyl)ethylamino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenol;hydrobromide?
The IUPAC name of 4-[4-[1-(3-methylphenyl)ethylamino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenol;hydrobromide (CID 56934981) is 4-[4-[1-(3-methylphenyl)ethylamino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenol;hydrobromide.
What is the SMILES notation for 4-[4-[1-(3-methylphenyl)ethylamino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenol;hydrobromide?
The canonical SMILES for 4-[4-[1-(3-methylphenyl)ethylamino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenol;hydrobromide is Br.Cc1cccc(C(C)Nc2ncnc3[nH]c(-c4ccc(O)cc4)cc23)c1.
What is the InChIKey of 4-[4-[1-(3-methylphenyl)ethylamino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenol;hydrobromide?
The InChIKey is AWPWGANTHHZBSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O.BrH/c1-13-4-3-5-16(10-13)14(2)24-20-18-11-19(25-21(18)23-12-22-20)15-6-8-17(26)9-7-15;/h3-12,14,26H,1-2H3,(H2,22,23,24,25);1H.
What are the key properties of 4-[4-[1-(3-methylphenyl)ethylamino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenol;hydrobromide?
4-[4-[1-(3-methylphenyl)ethylamino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenol;hydrobromide has a molecular weight of 425.33 g/mol, XLogP of 5.39, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[1-(3-methylphenyl)ethylamino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenol;hydrobromide is sourced from PubChem (CID 56934981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).