(2S)-2-[[6-[(3-methylphenoxy)methyl]-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-phenylethanol

C28H26N4O2 — CID 59903669

IUPAC(2S)-2-[[6-[(3-methylphenoxy)methyl]-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-phenylethanol
SMILESCc1cccc(OCc2cc3c(N[C@H](CO)c4ccccc4)nc(-c4ccccc4)nc3[nH]2)c1
InChIInChI=1S/C28H26N4O2/c1-19-9-8-14-23(15-19)34-18-22-16-24-27(29-22)31-26(21-12-6-3-7-13-21)32-28(24)30-25(17-33)20-10-4-2-5-11-20/h2-16,25,33H,17-18H2,1H3,(H2,29,30,31,32)/t25-/m1/s1
InChIKeyJOGMZPUDEHJRLJ-RUZDIDTESA-N
MW450.54 g/mol
LogP5.66
Rot. Bonds8

About (2S)-2-[[6-[(3-methylphenoxy)methyl]-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-phenylethanol

(2S)-2-[[6-[(3-methylphenoxy)methyl]-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-phenylethanol (PubChem CID 59903669) has the molecular formula C28H26N4O2 and a molecular weight of 450.54 g/mol. Its IUPAC name is (2S)-2-[[6-[(3-methylphenoxy)methyl]-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-phenylethanol.

Molecular Properties

Compound Name(2S)-2-[[6-[(3-methylphenoxy)methyl]-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-phenylethanol
PubChem CID59903669
Molecular FormulaC28H26N4O2
Molecular Weight450.54 g/mol
Exact Mass450.21
IUPAC Name(2S)-2-[[6-[(3-methylphenoxy)methyl]-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-phenylethanol
SMILESCc1cccc(OCc2cc3c(N[C@H](CO)c4ccccc4)nc(-c4ccccc4)nc3[nH]2)c1
InChIInChI=1S/C28H26N4O2/c1-19-9-8-14-23(15-19)34-18-22-16-24-27(29-22)31-26(21-12-6-3-7-13-21)32-28(24)30-25(17-33)20-10-4-2-5-11-20/h2-16,25,33H,17-18H2,1H3,(H2,29,30,31,32)/t25-/m1/s1
InChIKeyJOGMZPUDEHJRLJ-RUZDIDTESA-N
XLogP5.66
TPSA83.06 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.54
LogP ≤ 55.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-2-[[6-[(3-methylphenoxy)methyl]-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-phenylethanol
CID 59903667
N-[2-[[6-[(3-methylphenoxy)methyl]-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]acetamide
CID 59128368
N-[2-[[6-[(3-methoxyphenoxy)methyl]-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]acetamide
CID 10151235
N-[2-[[2-phenyl-6-(pyridin-3-yloxymethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]acetamide
CID 59128485
(2S)-2-phenyl-2-[(2-pyridin-4-ylquinazolin-4-yl)amino]ethanol
CID 58919648
2-phenyl-2-[[2-[3-(trifluoromethyl)phenyl]quinazolin-4-yl]amino]ethanol
CID 56692563
(2R)-2-(4-methoxyphenyl)-2-[(6-phenylthieno[2,3-d]pyrimidin-4-yl)amino]ethanol
CID 176515272
N-[2-[[5-[(dimethylamino)methyl]-6-[(3-methylphenoxy)methyl]-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]acetamide
CID 142259168
[3-(3-methylphenoxy)-1-phenylpropyl]hydrazine
CID 105283017
(2R)-2-[(5-chloro-2-methylpyrimidin-4-yl)amino]-2-phenylethanol
CID 135104502
2-[(6-methyl-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]hexanoic acid
CID 110431099
(2S)-2-phenyl-2-[[6-[2-(trideuteriomethoxy)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethanol
CID 162670630

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[6-[(3-methylphenoxy)methyl]-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-phenylethanol?
The IUPAC name of (2S)-2-[[6-[(3-methylphenoxy)methyl]-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-phenylethanol (CID 59903669) is (2S)-2-[[6-[(3-methylphenoxy)methyl]-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-phenylethanol.
What is the SMILES notation for (2S)-2-[[6-[(3-methylphenoxy)methyl]-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-phenylethanol?
The canonical SMILES for (2S)-2-[[6-[(3-methylphenoxy)methyl]-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-phenylethanol is Cc1cccc(OCc2cc3c(N[C@H](CO)c4ccccc4)nc(-c4ccccc4)nc3[nH]2)c1.
What is the InChIKey of (2S)-2-[[6-[(3-methylphenoxy)methyl]-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-phenylethanol?
The InChIKey is JOGMZPUDEHJRLJ-RUZDIDTESA-N. The full InChI is InChI=1S/C28H26N4O2/c1-19-9-8-14-23(15-19)34-18-22-16-24-27(29-22)31-26(21-12-6-3-7-13-21)32-28(24)30-25(17-33)20-10-4-2-5-11-20/h2-16,25,33H,17-18H2,1H3,(H2,29,30,31,32)/t25-/m1/s1.
What are the key properties of (2S)-2-[[6-[(3-methylphenoxy)methyl]-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-phenylethanol?
(2S)-2-[[6-[(3-methylphenoxy)methyl]-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-phenylethanol has a molecular weight of 450.54 g/mol, XLogP of 5.66, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[6-[(3-methylphenoxy)methyl]-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-phenylethanol is sourced from PubChem (CID 59903669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).