tert-butyl N-[(2R)-1-hydroxy-3-[[2-(5-phenylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carbonyl]amino]propan-2-yl]carbamate

C26H28N6O4 — CID 134554021

IUPACtert-butyl N-[(2R)-1-hydroxy-3-[[2-(5-phenylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carbonyl]amino]propan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](CO)CNC(=O)c1ccnc(-c2cnn3ccc(-c4ccccc4)nc23)c1
InChIInChI=1S/C26H28N6O4/c1-26(2,3)36-25(35)30-19(16-33)14-28-24(34)18-9-11-27-22(13-18)20-15-29-32-12-10-21(31-23(20)32)17-7-5-4-6-8-17/h4-13,15,19,33H,14,16H2,1-3H3,(H,28,34)(H,30,35)/t19-/m1/s1
InChIKeyMHMGNUBZTXFPOA-LJQANCHMSA-N
MW488.55 g/mol
LogP3.07
Rot. Bonds7

About tert-butyl N-[(2R)-1-hydroxy-3-[[2-(5-phenylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carbonyl]amino]propan-2-yl]carbamate

tert-butyl N-[(2R)-1-hydroxy-3-[[2-(5-phenylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carbonyl]amino]propan-2-yl]carbamate (PubChem CID 134554021) has the molecular formula C26H28N6O4 and a molecular weight of 488.55 g/mol. Its IUPAC name is tert-butyl N-[(2R)-1-hydroxy-3-[[2-(5-phenylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carbonyl]amino]propan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2R)-1-hydroxy-3-[[2-(5-phenylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carbonyl]amino]propan-2-yl]carbamate
PubChem CID134554021
Molecular FormulaC26H28N6O4
Molecular Weight488.55 g/mol
Exact Mass488.22
IUPAC Nametert-butyl N-[(2R)-1-hydroxy-3-[[2-(5-phenylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carbonyl]amino]propan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](CO)CNC(=O)c1ccnc(-c2cnn3ccc(-c4ccccc4)nc23)c1
InChIInChI=1S/C26H28N6O4/c1-26(2,3)36-25(35)30-19(16-33)14-28-24(34)18-9-11-27-22(13-18)20-15-29-32-12-10-21(31-23(20)32)17-7-5-4-6-8-17/h4-13,15,19,33H,14,16H2,1-3H3,(H,28,34)(H,30,35)/t19-/m1/s1
InChIKeyMHMGNUBZTXFPOA-LJQANCHMSA-N
XLogP3.07
TPSA130.74 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.55
LogP ≤ 53.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2R)-1-hydroxy-3-[[2-(5-phenylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carbonyl]amino]propan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2R)-1-hydroxy-3-[[2-(5-phenylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carbonyl]amino]propan-2-yl]carbamate (CID 134554021) is tert-butyl N-[(2R)-1-hydroxy-3-[[2-(5-phenylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carbonyl]amino]propan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2R)-1-hydroxy-3-[[2-(5-phenylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carbonyl]amino]propan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2R)-1-hydroxy-3-[[2-(5-phenylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carbonyl]amino]propan-2-yl]carbamate is CC(C)(C)OC(=O)N[C@@H](CO)CNC(=O)c1ccnc(-c2cnn3ccc(-c4ccccc4)nc23)c1.
What is the InChIKey of tert-butyl N-[(2R)-1-hydroxy-3-[[2-(5-phenylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carbonyl]amino]propan-2-yl]carbamate?
The InChIKey is MHMGNUBZTXFPOA-LJQANCHMSA-N. The full InChI is InChI=1S/C26H28N6O4/c1-26(2,3)36-25(35)30-19(16-33)14-28-24(34)18-9-11-27-22(13-18)20-15-29-32-12-10-21(31-23(20)32)17-7-5-4-6-8-17/h4-13,15,19,33H,14,16H2,1-3H3,(H,28,34)(H,30,35)/t19-/m1/s1.
What are the key properties of tert-butyl N-[(2R)-1-hydroxy-3-[[2-(5-phenylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carbonyl]amino]propan-2-yl]carbamate?
tert-butyl N-[(2R)-1-hydroxy-3-[[2-(5-phenylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carbonyl]amino]propan-2-yl]carbamate has a molecular weight of 488.55 g/mol, XLogP of 3.07, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2R)-1-hydroxy-3-[[2-(5-phenylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carbonyl]amino]propan-2-yl]carbamate is sourced from PubChem (CID 134554021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).