(5-amino-3-pyridinyl)-[7-[(2R)-1-[(2R)-oxan-2-yl]oxypropan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]methanone

C20H23N5O3 — CID 70817372

IUPAC(5-amino-3-pyridinyl)-[7-[(2R)-1-[(2R)-oxan-2-yl]oxypropan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]methanone
SMILESC[C@H](CO[C@@H]1CCCCO1)n1cc(C(=O)c2cncc(N)c2)c2cncnc21
InChIInChI=1S/C20H23N5O3/c1-13(11-28-18-4-2-3-5-27-18)25-10-17(16-9-23-12-24-20(16)25)19(26)14-6-15(21)8-22-7-14/h6-10,12-13,18H,2-5,11,21H2,1H3/t13-,18-/m1/s1
InChIKeyCQLCNYIJPBAGDW-FZKQIMNGSA-N
MW381.44 g/mol
LogP2.74
Rot. Bonds6

About (5-amino-3-pyridinyl)-[7-[(2R)-1-[(2R)-oxan-2-yl]oxypropan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]methanone

(5-amino-3-pyridinyl)-[7-[(2R)-1-[(2R)-oxan-2-yl]oxypropan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]methanone (PubChem CID 70817372) has the molecular formula C20H23N5O3 and a molecular weight of 381.44 g/mol. Its IUPAC name is (5-amino-3-pyridinyl)-[7-[(2R)-1-[(2R)-oxan-2-yl]oxypropan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]methanone.

Molecular Properties

Compound Name(5-amino-3-pyridinyl)-[7-[(2R)-1-[(2R)-oxan-2-yl]oxypropan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]methanone
PubChem CID70817372
Molecular FormulaC20H23N5O3
Molecular Weight381.44 g/mol
Exact Mass381.18
IUPAC Name(5-amino-3-pyridinyl)-[7-[(2R)-1-[(2R)-oxan-2-yl]oxypropan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]methanone
SMILESC[C@H](CO[C@@H]1CCCCO1)n1cc(C(=O)c2cncc(N)c2)c2cncnc21
InChIInChI=1S/C20H23N5O3/c1-13(11-28-18-4-2-3-5-27-18)25-10-17(16-9-23-12-24-20(16)25)19(26)14-6-15(21)8-22-7-14/h6-10,12-13,18H,2-5,11,21H2,1H3/t13-,18-/m1/s1
InChIKeyCQLCNYIJPBAGDW-FZKQIMNGSA-N
XLogP2.74
TPSA105.15 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.44
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (5-amino-3-pyridinyl)-[7-[(2R)-1-[(2R)-oxan-2-yl]oxypropan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]methanone?
The IUPAC name of (5-amino-3-pyridinyl)-[7-[(2R)-1-[(2R)-oxan-2-yl]oxypropan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]methanone (CID 70817372) is (5-amino-3-pyridinyl)-[7-[(2R)-1-[(2R)-oxan-2-yl]oxypropan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]methanone.
What is the SMILES notation for (5-amino-3-pyridinyl)-[7-[(2R)-1-[(2R)-oxan-2-yl]oxypropan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]methanone?
The canonical SMILES for (5-amino-3-pyridinyl)-[7-[(2R)-1-[(2R)-oxan-2-yl]oxypropan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]methanone is C[C@H](CO[C@@H]1CCCCO1)n1cc(C(=O)c2cncc(N)c2)c2cncnc21.
What is the InChIKey of (5-amino-3-pyridinyl)-[7-[(2R)-1-[(2R)-oxan-2-yl]oxypropan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]methanone?
The InChIKey is CQLCNYIJPBAGDW-FZKQIMNGSA-N. The full InChI is InChI=1S/C20H23N5O3/c1-13(11-28-18-4-2-3-5-27-18)25-10-17(16-9-23-12-24-20(16)25)19(26)14-6-15(21)8-22-7-14/h6-10,12-13,18H,2-5,11,21H2,1H3/t13-,18-/m1/s1.
What are the key properties of (5-amino-3-pyridinyl)-[7-[(2R)-1-[(2R)-oxan-2-yl]oxypropan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]methanone?
(5-amino-3-pyridinyl)-[7-[(2R)-1-[(2R)-oxan-2-yl]oxypropan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]methanone has a molecular weight of 381.44 g/mol, XLogP of 2.74, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5-amino-3-pyridinyl)-[7-[(2R)-1-[(2R)-oxan-2-yl]oxypropan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]methanone is sourced from PubChem (CID 70817372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).