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

C21H20N4O — CID 162667501

IUPAC(3R)-3-phenyl-3-[(6-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]propan-1-ol
SMILESOCC[C@@H](Nc1ncnc2[nH]c(-c3ccccc3)cc12)c1ccccc1
InChIInChI=1S/C21H20N4O/c26-12-11-18(15-7-3-1-4-8-15)24-20-17-13-19(16-9-5-2-6-10-16)25-21(17)23-14-22-20/h1-10,13-14,18,26H,11-12H2,(H2,22,23,24,25)/t18-/m1/s1
InChIKeyVFWLWDWLLFXUHQ-GOSISDBHSA-N
MW344.42 g/mol
LogP4.16
Rot. Bonds6

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

(3R)-3-phenyl-3-[(6-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]propan-1-ol (PubChem CID 162667501) has the molecular formula C21H20N4O and a molecular weight of 344.42 g/mol. Its IUPAC name is (3R)-3-phenyl-3-[(6-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]propan-1-ol.

Molecular Properties

Compound Name(3R)-3-phenyl-3-[(6-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]propan-1-ol
PubChem CID162667501
Molecular FormulaC21H20N4O
Molecular Weight344.42 g/mol
Exact Mass344.16
IUPAC Name(3R)-3-phenyl-3-[(6-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]propan-1-ol
SMILESOCC[C@@H](Nc1ncnc2[nH]c(-c3ccccc3)cc12)c1ccccc1
InChIInChI=1S/C21H20N4O/c26-12-11-18(15-7-3-1-4-8-15)24-20-17-13-19(16-9-5-2-6-10-16)25-21(17)23-14-22-20/h1-10,13-14,18,26H,11-12H2,(H2,22,23,24,25)/t18-/m1/s1
InChIKeyVFWLWDWLLFXUHQ-GOSISDBHSA-N
XLogP4.16
TPSA73.83 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.42
LogP ≤ 54.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-phenyl-3-[(6-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]propan-1-ol?
The IUPAC name of (3R)-3-phenyl-3-[(6-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]propan-1-ol (CID 162667501) is (3R)-3-phenyl-3-[(6-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]propan-1-ol.
What is the SMILES notation for (3R)-3-phenyl-3-[(6-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]propan-1-ol?
The canonical SMILES for (3R)-3-phenyl-3-[(6-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]propan-1-ol is OCC[C@@H](Nc1ncnc2[nH]c(-c3ccccc3)cc12)c1ccccc1.
What is the InChIKey of (3R)-3-phenyl-3-[(6-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]propan-1-ol?
The InChIKey is VFWLWDWLLFXUHQ-GOSISDBHSA-N. The full InChI is InChI=1S/C21H20N4O/c26-12-11-18(15-7-3-1-4-8-15)24-20-17-13-19(16-9-5-2-6-10-16)25-21(17)23-14-22-20/h1-10,13-14,18,26H,11-12H2,(H2,22,23,24,25)/t18-/m1/s1.
What are the key properties of (3R)-3-phenyl-3-[(6-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]propan-1-ol?
(3R)-3-phenyl-3-[(6-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]propan-1-ol has a molecular weight of 344.42 g/mol, XLogP of 4.16, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-phenyl-3-[(6-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]propan-1-ol is sourced from PubChem (CID 162667501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).