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

C23H24N4O3 — CID 101099197

IUPAC(2S)-2-[4-amino-5-(3-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]-3-(4-methoxyphenyl)propan-1-ol
SMILESCOc1ccc(C[C@@H](CO)n2cc(-c3cccc(OC)c3)c3c(N)ncnc32)cc1
InChIInChI=1S/C23H24N4O3/c1-29-18-8-6-15(7-9-18)10-17(13-28)27-12-20(16-4-3-5-19(11-16)30-2)21-22(24)25-14-26-23(21)27/h3-9,11-12,14,17,28H,10,13H2,1-2H3,(H2,24,25,26)/t17-/m0/s1
InChIKeyZOROFBCOYYIWNJ-KRWDZBQOSA-N
MW404.47 g/mol
LogP3.47
Rot. Bonds7

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

(2S)-2-[4-amino-5-(3-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]-3-(4-methoxyphenyl)propan-1-ol (PubChem CID 101099197) has the molecular formula C23H24N4O3 and a molecular weight of 404.47 g/mol. Its IUPAC name is (2S)-2-[4-amino-5-(3-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]-3-(4-methoxyphenyl)propan-1-ol.

Molecular Properties

Compound Name(2S)-2-[4-amino-5-(3-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]-3-(4-methoxyphenyl)propan-1-ol
PubChem CID101099197
Molecular FormulaC23H24N4O3
Molecular Weight404.47 g/mol
Exact Mass404.18
IUPAC Name(2S)-2-[4-amino-5-(3-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]-3-(4-methoxyphenyl)propan-1-ol
SMILESCOc1ccc(C[C@@H](CO)n2cc(-c3cccc(OC)c3)c3c(N)ncnc32)cc1
InChIInChI=1S/C23H24N4O3/c1-29-18-8-6-15(7-9-18)10-17(13-28)27-12-20(16-4-3-5-19(11-16)30-2)21-22(24)25-14-26-23(21)27/h3-9,11-12,14,17,28H,10,13H2,1-2H3,(H2,24,25,26)/t17-/m0/s1
InChIKeyZOROFBCOYYIWNJ-KRWDZBQOSA-N
XLogP3.47
TPSA95.42 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.47
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-amino-5-(3-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]-3-(4-methoxyphenyl)propan-1-ol?
The IUPAC name of (2S)-2-[4-amino-5-(3-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]-3-(4-methoxyphenyl)propan-1-ol (CID 101099197) is (2S)-2-[4-amino-5-(3-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]-3-(4-methoxyphenyl)propan-1-ol.
What is the SMILES notation for (2S)-2-[4-amino-5-(3-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]-3-(4-methoxyphenyl)propan-1-ol?
The canonical SMILES for (2S)-2-[4-amino-5-(3-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]-3-(4-methoxyphenyl)propan-1-ol is COc1ccc(C[C@@H](CO)n2cc(-c3cccc(OC)c3)c3c(N)ncnc32)cc1.
What is the InChIKey of (2S)-2-[4-amino-5-(3-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]-3-(4-methoxyphenyl)propan-1-ol?
The InChIKey is ZOROFBCOYYIWNJ-KRWDZBQOSA-N. The full InChI is InChI=1S/C23H24N4O3/c1-29-18-8-6-15(7-9-18)10-17(13-28)27-12-20(16-4-3-5-19(11-16)30-2)21-22(24)25-14-26-23(21)27/h3-9,11-12,14,17,28H,10,13H2,1-2H3,(H2,24,25,26)/t17-/m0/s1.
What are the key properties of (2S)-2-[4-amino-5-(3-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]-3-(4-methoxyphenyl)propan-1-ol?
(2S)-2-[4-amino-5-(3-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]-3-(4-methoxyphenyl)propan-1-ol has a molecular weight of 404.47 g/mol, XLogP of 3.47, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[4-amino-5-(3-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]-3-(4-methoxyphenyl)propan-1-ol is sourced from PubChem (CID 101099197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).