3-[4-amino-7-[1-hydroxy-3-(4-methoxyphenyl)propan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]phenol

C22H22N4O3 — CID 10430484

IUPAC3-[4-amino-7-[1-hydroxy-3-(4-methoxyphenyl)propan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]phenol
SMILESCOc1ccc(CC(CO)n2cc(-c3cccc(O)c3)c3c(N)ncnc32)cc1
InChIInChI=1S/C22H22N4O3/c1-29-18-7-5-14(6-8-18)9-16(12-27)26-11-19(15-3-2-4-17(28)10-15)20-21(23)24-13-25-22(20)26/h2-8,10-11,13,16,27-28H,9,12H2,1H3,(H2,23,24,25)
InChIKeyRLICCWOKSVSSOF-UHFFFAOYSA-N
MW390.44 g/mol
LogP3.17
Rot. Bonds6

About 3-[4-amino-7-[1-hydroxy-3-(4-methoxyphenyl)propan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]phenol

3-[4-amino-7-[1-hydroxy-3-(4-methoxyphenyl)propan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]phenol (PubChem CID 10430484) has the molecular formula C22H22N4O3 and a molecular weight of 390.44 g/mol. Its IUPAC name is 3-[4-amino-7-[1-hydroxy-3-(4-methoxyphenyl)propan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]phenol.

Molecular Properties

Compound Name3-[4-amino-7-[1-hydroxy-3-(4-methoxyphenyl)propan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]phenol
PubChem CID10430484
Molecular FormulaC22H22N4O3
Molecular Weight390.44 g/mol
Exact Mass390.17
IUPAC Name3-[4-amino-7-[1-hydroxy-3-(4-methoxyphenyl)propan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]phenol
SMILESCOc1ccc(CC(CO)n2cc(-c3cccc(O)c3)c3c(N)ncnc32)cc1
InChIInChI=1S/C22H22N4O3/c1-29-18-7-5-14(6-8-18)9-16(12-27)26-11-19(15-3-2-4-17(28)10-15)20-21(23)24-13-25-22(20)26/h2-8,10-11,13,16,27-28H,9,12H2,1H3,(H2,23,24,25)
InChIKeyRLICCWOKSVSSOF-UHFFFAOYSA-N
XLogP3.17
TPSA106.42 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.44
LogP ≤ 53.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[4-amino-7-[1-hydroxy-3-(4-methoxyphenyl)propan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]phenol?
The IUPAC name of 3-[4-amino-7-[1-hydroxy-3-(4-methoxyphenyl)propan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]phenol (CID 10430484) is 3-[4-amino-7-[1-hydroxy-3-(4-methoxyphenyl)propan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]phenol.
What is the SMILES notation for 3-[4-amino-7-[1-hydroxy-3-(4-methoxyphenyl)propan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]phenol?
The canonical SMILES for 3-[4-amino-7-[1-hydroxy-3-(4-methoxyphenyl)propan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]phenol is COc1ccc(CC(CO)n2cc(-c3cccc(O)c3)c3c(N)ncnc32)cc1.
What is the InChIKey of 3-[4-amino-7-[1-hydroxy-3-(4-methoxyphenyl)propan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]phenol?
The InChIKey is RLICCWOKSVSSOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O3/c1-29-18-7-5-14(6-8-18)9-16(12-27)26-11-19(15-3-2-4-17(28)10-15)20-21(23)24-13-25-22(20)26/h2-8,10-11,13,16,27-28H,9,12H2,1H3,(H2,23,24,25).
What are the key properties of 3-[4-amino-7-[1-hydroxy-3-(4-methoxyphenyl)propan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]phenol?
3-[4-amino-7-[1-hydroxy-3-(4-methoxyphenyl)propan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]phenol has a molecular weight of 390.44 g/mol, XLogP of 3.17, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-amino-7-[1-hydroxy-3-(4-methoxyphenyl)propan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]phenol is sourced from PubChem (CID 10430484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).