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

C19H17BrN4O — CID 57391021

IUPAC4-[4-(benzylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenol;hydrobromide
SMILESBr.Oc1ccc(-c2cc3c(NCc4ccccc4)ncnc3[nH]2)cc1
InChIInChI=1S/C19H16N4O.BrH/c24-15-8-6-14(7-9-15)17-10-16-18(21-12-22-19(16)23-17)20-11-13-4-2-1-3-5-13;/h1-10,12,24H,11H2,(H2,20,21,22,23);1H
InChIKeyWEBJIMMEIVMYSD-UHFFFAOYSA-N
MW397.28 g/mol
LogP4.52
Rot. Bonds4

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

4-[4-(benzylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenol;hydrobromide (PubChem CID 57391021) has the molecular formula C19H17BrN4O and a molecular weight of 397.28 g/mol. Its IUPAC name is 4-[4-(benzylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenol;hydrobromide.

Molecular Properties

Compound Name4-[4-(benzylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenol;hydrobromide
PubChem CID57391021
Molecular FormulaC19H17BrN4O
Molecular Weight397.28 g/mol
Exact Mass396.06
IUPAC Name4-[4-(benzylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenol;hydrobromide
SMILESBr.Oc1ccc(-c2cc3c(NCc4ccccc4)ncnc3[nH]2)cc1
InChIInChI=1S/C19H16N4O.BrH/c24-15-8-6-14(7-9-15)17-10-16-18(21-12-22-19(16)23-17)20-11-13-4-2-1-3-5-13;/h1-10,12,24H,11H2,(H2,20,21,22,23);1H
InChIKeyWEBJIMMEIVMYSD-UHFFFAOYSA-N
XLogP4.52
TPSA73.83 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.28
LogP ≤ 54.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(benzylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenol;hydrobromide?
The IUPAC name of 4-[4-(benzylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenol;hydrobromide (CID 57391021) is 4-[4-(benzylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenol;hydrobromide.
What is the SMILES notation for 4-[4-(benzylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenol;hydrobromide?
The canonical SMILES for 4-[4-(benzylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenol;hydrobromide is Br.Oc1ccc(-c2cc3c(NCc4ccccc4)ncnc3[nH]2)cc1.
What is the InChIKey of 4-[4-(benzylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenol;hydrobromide?
The InChIKey is WEBJIMMEIVMYSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N4O.BrH/c24-15-8-6-14(7-9-15)17-10-16-18(21-12-22-19(16)23-17)20-11-13-4-2-1-3-5-13;/h1-10,12,24H,11H2,(H2,20,21,22,23);1H.
What are the key properties of 4-[4-(benzylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenol;hydrobromide?
4-[4-(benzylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenol;hydrobromide has a molecular weight of 397.28 g/mol, XLogP of 4.52, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(benzylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenol;hydrobromide is sourced from PubChem (CID 57391021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).