(1S,2R)-1-phenyl-2-[(1-phenyl-6-propoxypyrazolo[3,4-d]pyrimidin-4-yl)amino]propan-1-ol

C23H25N5O2 — CID 15667134

IUPAC(1S,2R)-1-phenyl-2-[(1-phenyl-6-propoxypyrazolo[3,4-d]pyrimidin-4-yl)amino]propan-1-ol
SMILESCCCOc1nc(N[C@H](C)[C@@H](O)c2ccccc2)c2cnn(-c3ccccc3)c2n1
InChIInChI=1S/C23H25N5O2/c1-3-14-30-23-26-21(25-16(2)20(29)17-10-6-4-7-11-17)19-15-24-28(22(19)27-23)18-12-8-5-9-13-18/h4-13,15-16,20,29H,3,14H2,1-2H3,(H,25,26,27)/t16-,20-/m1/s1
InChIKeyIEVBPGAANNEBGZ-OXQOHEQNSA-N
MW403.49 g/mol
LogP4.14
Rot. Bonds8

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

(1S,2R)-1-phenyl-2-[(1-phenyl-6-propoxypyrazolo[3,4-d]pyrimidin-4-yl)amino]propan-1-ol (PubChem CID 15667134) has the molecular formula C23H25N5O2 and a molecular weight of 403.49 g/mol. Its IUPAC name is (1S,2R)-1-phenyl-2-[(1-phenyl-6-propoxypyrazolo[3,4-d]pyrimidin-4-yl)amino]propan-1-ol.

Molecular Properties

Compound Name(1S,2R)-1-phenyl-2-[(1-phenyl-6-propoxypyrazolo[3,4-d]pyrimidin-4-yl)amino]propan-1-ol
PubChem CID15667134
Molecular FormulaC23H25N5O2
Molecular Weight403.49 g/mol
Exact Mass403.20
IUPAC Name(1S,2R)-1-phenyl-2-[(1-phenyl-6-propoxypyrazolo[3,4-d]pyrimidin-4-yl)amino]propan-1-ol
SMILESCCCOc1nc(N[C@H](C)[C@@H](O)c2ccccc2)c2cnn(-c3ccccc3)c2n1
InChIInChI=1S/C23H25N5O2/c1-3-14-30-23-26-21(25-16(2)20(29)17-10-6-4-7-11-17)19-15-24-28(22(19)27-23)18-12-8-5-9-13-18/h4-13,15-16,20,29H,3,14H2,1-2H3,(H,25,26,27)/t16-,20-/m1/s1
InChIKeyIEVBPGAANNEBGZ-OXQOHEQNSA-N
XLogP4.14
TPSA85.09 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.49
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (1S,2R)-1-phenyl-2-[(1-phenyl-6-propoxypyrazolo[3,4-d]pyrimidin-4-yl)amino]propan-1-ol?
The IUPAC name of (1S,2R)-1-phenyl-2-[(1-phenyl-6-propoxypyrazolo[3,4-d]pyrimidin-4-yl)amino]propan-1-ol (CID 15667134) is (1S,2R)-1-phenyl-2-[(1-phenyl-6-propoxypyrazolo[3,4-d]pyrimidin-4-yl)amino]propan-1-ol.
What is the SMILES notation for (1S,2R)-1-phenyl-2-[(1-phenyl-6-propoxypyrazolo[3,4-d]pyrimidin-4-yl)amino]propan-1-ol?
The canonical SMILES for (1S,2R)-1-phenyl-2-[(1-phenyl-6-propoxypyrazolo[3,4-d]pyrimidin-4-yl)amino]propan-1-ol is CCCOc1nc(N[C@H](C)[C@@H](O)c2ccccc2)c2cnn(-c3ccccc3)c2n1.
What is the InChIKey of (1S,2R)-1-phenyl-2-[(1-phenyl-6-propoxypyrazolo[3,4-d]pyrimidin-4-yl)amino]propan-1-ol?
The InChIKey is IEVBPGAANNEBGZ-OXQOHEQNSA-N. The full InChI is InChI=1S/C23H25N5O2/c1-3-14-30-23-26-21(25-16(2)20(29)17-10-6-4-7-11-17)19-15-24-28(22(19)27-23)18-12-8-5-9-13-18/h4-13,15-16,20,29H,3,14H2,1-2H3,(H,25,26,27)/t16-,20-/m1/s1.
What are the key properties of (1S,2R)-1-phenyl-2-[(1-phenyl-6-propoxypyrazolo[3,4-d]pyrimidin-4-yl)amino]propan-1-ol?
(1S,2R)-1-phenyl-2-[(1-phenyl-6-propoxypyrazolo[3,4-d]pyrimidin-4-yl)amino]propan-1-ol has a molecular weight of 403.49 g/mol, XLogP of 4.14, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R)-1-phenyl-2-[(1-phenyl-6-propoxypyrazolo[3,4-d]pyrimidin-4-yl)amino]propan-1-ol is sourced from PubChem (CID 15667134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).