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

C19H16BrFN4O — CID 56934987

IUPAC4-[4-[(2-fluorophenyl)methylamino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenol;hydrobromide
SMILESBr.Oc1ccc(-c2cc3c(NCc4ccccc4F)ncnc3[nH]2)cc1
InChIInChI=1S/C19H15FN4O.BrH/c20-16-4-2-1-3-13(16)10-21-18-15-9-17(24-19(15)23-11-22-18)12-5-7-14(25)8-6-12;/h1-9,11,25H,10H2,(H2,21,22,23,24);1H
InChIKeyJOTLAQKMRRYCDX-UHFFFAOYSA-N
MW415.27 g/mol
LogP4.66
Rot. Bonds4

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

4-[4-[(2-fluorophenyl)methylamino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenol;hydrobromide (PubChem CID 56934987) has the molecular formula C19H16BrFN4O and a molecular weight of 415.27 g/mol. Its IUPAC name is 4-[4-[(2-fluorophenyl)methylamino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenol;hydrobromide.

Molecular Properties

Compound Name4-[4-[(2-fluorophenyl)methylamino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenol;hydrobromide
PubChem CID56934987
Molecular FormulaC19H16BrFN4O
Molecular Weight415.27 g/mol
Exact Mass414.05
IUPAC Name4-[4-[(2-fluorophenyl)methylamino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenol;hydrobromide
SMILESBr.Oc1ccc(-c2cc3c(NCc4ccccc4F)ncnc3[nH]2)cc1
InChIInChI=1S/C19H15FN4O.BrH/c20-16-4-2-1-3-13(16)10-21-18-15-9-17(24-19(15)23-11-22-18)12-5-7-14(25)8-6-12;/h1-9,11,25H,10H2,(H2,21,22,23,24);1H
InChIKeyJOTLAQKMRRYCDX-UHFFFAOYSA-N
XLogP4.66
TPSA73.83 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.27
LogP ≤ 54.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[(2-fluorophenyl)methylamino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenol;hydrobromide?
The IUPAC name of 4-[4-[(2-fluorophenyl)methylamino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenol;hydrobromide (CID 56934987) is 4-[4-[(2-fluorophenyl)methylamino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenol;hydrobromide.
What is the SMILES notation for 4-[4-[(2-fluorophenyl)methylamino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenol;hydrobromide?
The canonical SMILES for 4-[4-[(2-fluorophenyl)methylamino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenol;hydrobromide is Br.Oc1ccc(-c2cc3c(NCc4ccccc4F)ncnc3[nH]2)cc1.
What is the InChIKey of 4-[4-[(2-fluorophenyl)methylamino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenol;hydrobromide?
The InChIKey is JOTLAQKMRRYCDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15FN4O.BrH/c20-16-4-2-1-3-13(16)10-21-18-15-9-17(24-19(15)23-11-22-18)12-5-7-14(25)8-6-12;/h1-9,11,25H,10H2,(H2,21,22,23,24);1H.
What are the key properties of 4-[4-[(2-fluorophenyl)methylamino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenol;hydrobromide?
4-[4-[(2-fluorophenyl)methylamino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenol;hydrobromide has a molecular weight of 415.27 g/mol, XLogP of 4.66, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(2-fluorophenyl)methylamino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenol;hydrobromide is sourced from PubChem (CID 56934987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).