(3R)-3-[[6-(2-ethoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-3-phenylpropan-1-ol

C23H24N4O2 — CID 162658432

IUPAC(3R)-3-[[6-(2-ethoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-3-phenylpropan-1-ol
SMILESCCOc1ccccc1-c1cc2c(N[C@H](CCO)c3ccccc3)ncnc2[nH]1
InChIInChI=1S/C23H24N4O2/c1-2-29-21-11-7-6-10-17(21)20-14-18-22(24-15-25-23(18)27-20)26-19(12-13-28)16-8-4-3-5-9-16/h3-11,14-15,19,28H,2,12-13H2,1H3,(H2,24,25,26,27)/t19-/m1/s1
InChIKeyVDHVVAUPCWEMMS-LJQANCHMSA-N
MW388.47 g/mol
LogP4.56
Rot. Bonds8

About (3R)-3-[[6-(2-ethoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-3-phenylpropan-1-ol

(3R)-3-[[6-(2-ethoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-3-phenylpropan-1-ol (PubChem CID 162658432) has the molecular formula C23H24N4O2 and a molecular weight of 388.47 g/mol. Its IUPAC name is (3R)-3-[[6-(2-ethoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-3-phenylpropan-1-ol.

Molecular Properties

Compound Name(3R)-3-[[6-(2-ethoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-3-phenylpropan-1-ol
PubChem CID162658432
Molecular FormulaC23H24N4O2
Molecular Weight388.47 g/mol
Exact Mass388.19
IUPAC Name(3R)-3-[[6-(2-ethoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-3-phenylpropan-1-ol
SMILESCCOc1ccccc1-c1cc2c(N[C@H](CCO)c3ccccc3)ncnc2[nH]1
InChIInChI=1S/C23H24N4O2/c1-2-29-21-11-7-6-10-17(21)20-14-18-22(24-15-25-23(18)27-20)26-19(12-13-28)16-8-4-3-5-9-16/h3-11,14-15,19,28H,2,12-13H2,1H3,(H2,24,25,26,27)/t19-/m1/s1
InChIKeyVDHVVAUPCWEMMS-LJQANCHMSA-N
XLogP4.56
TPSA83.06 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.47
LogP ≤ 54.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-[[6-(2-ethoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-3-phenylpropan-1-ol?
The IUPAC name of (3R)-3-[[6-(2-ethoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-3-phenylpropan-1-ol (CID 162658432) is (3R)-3-[[6-(2-ethoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-3-phenylpropan-1-ol.
What is the SMILES notation for (3R)-3-[[6-(2-ethoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-3-phenylpropan-1-ol?
The canonical SMILES for (3R)-3-[[6-(2-ethoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-3-phenylpropan-1-ol is CCOc1ccccc1-c1cc2c(N[C@H](CCO)c3ccccc3)ncnc2[nH]1.
What is the InChIKey of (3R)-3-[[6-(2-ethoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-3-phenylpropan-1-ol?
The InChIKey is VDHVVAUPCWEMMS-LJQANCHMSA-N. The full InChI is InChI=1S/C23H24N4O2/c1-2-29-21-11-7-6-10-17(21)20-14-18-22(24-15-25-23(18)27-20)26-19(12-13-28)16-8-4-3-5-9-16/h3-11,14-15,19,28H,2,12-13H2,1H3,(H2,24,25,26,27)/t19-/m1/s1.
What are the key properties of (3R)-3-[[6-(2-ethoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-3-phenylpropan-1-ol?
(3R)-3-[[6-(2-ethoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-3-phenylpropan-1-ol has a molecular weight of 388.47 g/mol, XLogP of 4.56, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[[6-(2-ethoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-3-phenylpropan-1-ol is sourced from PubChem (CID 162658432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).