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

C21H21BrN4O — CID 56935103

IUPAC4-[4-[[(1R)-1-phenylpropyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenol;hydrobromide
SMILESBr.CC[C@@H](Nc1ncnc2[nH]c(-c3ccc(O)cc3)cc12)c1ccccc1
InChIInChI=1S/C21H20N4O.BrH/c1-2-18(14-6-4-3-5-7-14)24-20-17-12-19(25-21(17)23-13-22-20)15-8-10-16(26)11-9-15;/h3-13,18,26H,2H2,1H3,(H2,22,23,24,25);1H/t18-;/m1./s1
InChIKeyKWWJXVLAIYEHNL-GMUIIQOCSA-N
MW425.33 g/mol
LogP5.47
Rot. Bonds5

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

4-[4-[[(1R)-1-phenylpropyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenol;hydrobromide (PubChem CID 56935103) has the molecular formula C21H21BrN4O and a molecular weight of 425.33 g/mol. Its IUPAC name is 4-[4-[[(1R)-1-phenylpropyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenol;hydrobromide.

Molecular Properties

Compound Name4-[4-[[(1R)-1-phenylpropyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenol;hydrobromide
PubChem CID56935103
Molecular FormulaC21H21BrN4O
Molecular Weight425.33 g/mol
Exact Mass424.09
IUPAC Name4-[4-[[(1R)-1-phenylpropyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenol;hydrobromide
SMILESBr.CC[C@@H](Nc1ncnc2[nH]c(-c3ccc(O)cc3)cc12)c1ccccc1
InChIInChI=1S/C21H20N4O.BrH/c1-2-18(14-6-4-3-5-7-14)24-20-17-12-19(25-21(17)23-13-22-20)15-8-10-16(26)11-9-15;/h3-13,18,26H,2H2,1H3,(H2,22,23,24,25);1H/t18-;/m1./s1
InChIKeyKWWJXVLAIYEHNL-GMUIIQOCSA-N
XLogP5.47
TPSA73.83 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.33
LogP ≤ 55.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[[(1R)-1-phenylpropyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenol;hydrobromide?
The IUPAC name of 4-[4-[[(1R)-1-phenylpropyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenol;hydrobromide (CID 56935103) is 4-[4-[[(1R)-1-phenylpropyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenol;hydrobromide.
What is the SMILES notation for 4-[4-[[(1R)-1-phenylpropyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenol;hydrobromide?
The canonical SMILES for 4-[4-[[(1R)-1-phenylpropyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenol;hydrobromide is Br.CC[C@@H](Nc1ncnc2[nH]c(-c3ccc(O)cc3)cc12)c1ccccc1.
What is the InChIKey of 4-[4-[[(1R)-1-phenylpropyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenol;hydrobromide?
The InChIKey is KWWJXVLAIYEHNL-GMUIIQOCSA-N. The full InChI is InChI=1S/C21H20N4O.BrH/c1-2-18(14-6-4-3-5-7-14)24-20-17-12-19(25-21(17)23-13-22-20)15-8-10-16(26)11-9-15;/h3-13,18,26H,2H2,1H3,(H2,22,23,24,25);1H/t18-;/m1./s1.
What are the key properties of 4-[4-[[(1R)-1-phenylpropyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenol;hydrobromide?
4-[4-[[(1R)-1-phenylpropyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenol;hydrobromide has a molecular weight of 425.33 g/mol, XLogP of 5.47, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[(1R)-1-phenylpropyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenol;hydrobromide is sourced from PubChem (CID 56935103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).