tert-butyl N-[(2S)-1-[[6-(6-isocyanopyrazolo[1,5-a]pyrimidin-3-yl)-2-methyl-3-pyridinyl]oxy]-2,4-dimethylpentan-2-yl]carbamate;(2S)-1-[[6-(6-isocyanopyrazolo[1,5-a]pyrimidin-3-yl)-2-methyl-3-pyridinyl]oxy]-2,4-dimethylpentan-2-amine

C45H56N12O4 — CID 158315907

IUPACtert-butyl N-[(2S)-1-[[6-(6-isocyanopyrazolo[1,5-a]pyrimidin-3-yl)-2-methyl-3-pyridinyl]oxy]-2,4-dimethylpentan-2-yl]carbamate;(2S)-1-[[6-(6-isocyanopyrazolo[1,5-a]pyrimidin-3-yl)-2-methyl-3-pyridinyl]oxy]-2,4-dimethylpentan-2-amine
SMILES[C-]#[N+]c1cnc2c(-c3ccc(OC[C@@](C)(N)CC(C)C)c(C)n3)cnn2c1.[C-]#[N+]c1cnc2c(-c3ccc(OC[C@](C)(CC(C)C)NC(=O)OC(C)(C)C)c(C)n3)cnn2c1
InChIInChI=1S/C25H32N6O3.C20H24N6O/c1-16(2)11-25(7,30-23(32)34-24(4,5)6)15-33-21-10-9-20(29-17(21)3)19-13-28-31-14-18(26-8)12-27-22(19)31;1-13(2)8-20(4,21)12-27-18-7-6-17(25-14(18)3)16-10-24-26-11-15(22-5)9-23-19(16)26/h9-10,12-14,16H,11,15H2,1-7H3,(H,30,32);6-7,9-11,13H,8,12,21H2,1-4H3/t25-;20-/m00/s1
InChIKeyGOGHBLJTFLGJJV-ZMYHMYPCSA-N
MW829.02 g/mol
LogP9.15
Rot. Bonds13

About tert-butyl N-[(2S)-1-[[6-(6-isocyanopyrazolo[1,5-a]pyrimidin-3-yl)-2-methyl-3-pyridinyl]oxy]-2,4-dimethylpentan-2-yl]carbamate;(2S)-1-[[6-(6-isocyanopyrazolo[1,5-a]pyrimidin-3-yl)-2-methyl-3-pyridinyl]oxy]-2,4-dimethylpentan-2-amine

tert-butyl N-[(2S)-1-[[6-(6-isocyanopyrazolo[1,5-a]pyrimidin-3-yl)-2-methyl-3-pyridinyl]oxy]-2,4-dimethylpentan-2-yl]carbamate;(2S)-1-[[6-(6-isocyanopyrazolo[1,5-a]pyrimidin-3-yl)-2-methyl-3-pyridinyl]oxy]-2,4-dimethylpentan-2-amine (PubChem CID 158315907) has the molecular formula C45H56N12O4 and a molecular weight of 829.02 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[[6-(6-isocyanopyrazolo[1,5-a]pyrimidin-3-yl)-2-methyl-3-pyridinyl]oxy]-2,4-dimethylpentan-2-yl]carbamate;(2S)-1-[[6-(6-isocyanopyrazolo[1,5-a]pyrimidin-3-yl)-2-methyl-3-pyridinyl]oxy]-2,4-dimethylpentan-2-amine.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-[[6-(6-isocyanopyrazolo[1,5-a]pyrimidin-3-yl)-2-methyl-3-pyridinyl]oxy]-2,4-dimethylpentan-2-yl]carbamate;(2S)-1-[[6-(6-isocyanopyrazolo[1,5-a]pyrimidin-3-yl)-2-methyl-3-pyridinyl]oxy]-2,4-dimethylpentan-2-amine
PubChem CID158315907
Molecular FormulaC45H56N12O4
Molecular Weight829.02 g/mol
Exact Mass828.45
IUPAC Nametert-butyl N-[(2S)-1-[[6-(6-isocyanopyrazolo[1,5-a]pyrimidin-3-yl)-2-methyl-3-pyridinyl]oxy]-2,4-dimethylpentan-2-yl]carbamate;(2S)-1-[[6-(6-isocyanopyrazolo[1,5-a]pyrimidin-3-yl)-2-methyl-3-pyridinyl]oxy]-2,4-dimethylpentan-2-amine
SMILES[C-]#[N+]c1cnc2c(-c3ccc(OC[C@@](C)(N)CC(C)C)c(C)n3)cnn2c1.[C-]#[N+]c1cnc2c(-c3ccc(OC[C@](C)(CC(C)C)NC(=O)OC(C)(C)C)c(C)n3)cnn2c1
InChIInChI=1S/C25H32N6O3.C20H24N6O/c1-16(2)11-25(7,30-23(32)34-24(4,5)6)15-33-21-10-9-20(29-17(21)3)19-13-28-31-14-18(26-8)12-27-22(19)31;1-13(2)8-20(4,21)12-27-18-7-6-17(25-14(18)3)16-10-24-26-11-15(22-5)9-23-19(16)26/h9-10,12-14,16H,11,15H2,1-7H3,(H,30,32);6-7,9-11,13H,8,12,21H2,1-4H3/t25-;20-/m00/s1
InChIKeyGOGHBLJTFLGJJV-ZMYHMYPCSA-N
XLogP9.15
TPSA177.69 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds13
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500829.02
LogP ≤ 59.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze tert-butyl N-[(2S)-1-[[6-(6-isocyanopyrazolo[1,5-a]pyrimidin-3-yl)-2-methyl-3-pyridinyl]oxy]-2,4-dimethylpentan-2-yl]carbamate;(2S)-1-[[6-(6-isocyanopyrazolo[1,5-a]pyrimidin-3-yl)-2-methyl-3-pyridinyl]oxy]-2,4-dimethylpentan-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[[6-(6-isocyanopyrazolo[1,5-a]pyrimidin-3-yl)-2-methyl-3-pyridinyl]oxy]-2,4-dimethylpentan-2-yl]carbamate;(2S)-1-[[6-(6-isocyanopyrazolo[1,5-a]pyrimidin-3-yl)-2-methyl-3-pyridinyl]oxy]-2,4-dimethylpentan-2-amine?
The IUPAC name of tert-butyl N-[(2S)-1-[[6-(6-isocyanopyrazolo[1,5-a]pyrimidin-3-yl)-2-methyl-3-pyridinyl]oxy]-2,4-dimethylpentan-2-yl]carbamate;(2S)-1-[[6-(6-isocyanopyrazolo[1,5-a]pyrimidin-3-yl)-2-methyl-3-pyridinyl]oxy]-2,4-dimethylpentan-2-amine (CID 158315907) is tert-butyl N-[(2S)-1-[[6-(6-isocyanopyrazolo[1,5-a]pyrimidin-3-yl)-2-methyl-3-pyridinyl]oxy]-2,4-dimethylpentan-2-yl]carbamate;(2S)-1-[[6-(6-isocyanopyrazolo[1,5-a]pyrimidin-3-yl)-2-methyl-3-pyridinyl]oxy]-2,4-dimethylpentan-2-amine.
What is the SMILES notation for tert-butyl N-[(2S)-1-[[6-(6-isocyanopyrazolo[1,5-a]pyrimidin-3-yl)-2-methyl-3-pyridinyl]oxy]-2,4-dimethylpentan-2-yl]carbamate;(2S)-1-[[6-(6-isocyanopyrazolo[1,5-a]pyrimidin-3-yl)-2-methyl-3-pyridinyl]oxy]-2,4-dimethylpentan-2-amine?
The canonical SMILES for tert-butyl N-[(2S)-1-[[6-(6-isocyanopyrazolo[1,5-a]pyrimidin-3-yl)-2-methyl-3-pyridinyl]oxy]-2,4-dimethylpentan-2-yl]carbamate;(2S)-1-[[6-(6-isocyanopyrazolo[1,5-a]pyrimidin-3-yl)-2-methyl-3-pyridinyl]oxy]-2,4-dimethylpentan-2-amine is [C-]#[N+]c1cnc2c(-c3ccc(OC[C@@](C)(N)CC(C)C)c(C)n3)cnn2c1.[C-]#[N+]c1cnc2c(-c3ccc(OC[C@](C)(CC(C)C)NC(=O)OC(C)(C)C)c(C)n3)cnn2c1.
What is the InChIKey of tert-butyl N-[(2S)-1-[[6-(6-isocyanopyrazolo[1,5-a]pyrimidin-3-yl)-2-methyl-3-pyridinyl]oxy]-2,4-dimethylpentan-2-yl]carbamate;(2S)-1-[[6-(6-isocyanopyrazolo[1,5-a]pyrimidin-3-yl)-2-methyl-3-pyridinyl]oxy]-2,4-dimethylpentan-2-amine?
The InChIKey is GOGHBLJTFLGJJV-ZMYHMYPCSA-N. The full InChI is InChI=1S/C25H32N6O3.C20H24N6O/c1-16(2)11-25(7,30-23(32)34-24(4,5)6)15-33-21-10-9-20(29-17(21)3)19-13-28-31-14-18(26-8)12-27-22(19)31;1-13(2)8-20(4,21)12-27-18-7-6-17(25-14(18)3)16-10-24-26-11-15(22-5)9-23-19(16)26/h9-10,12-14,16H,11,15H2,1-7H3,(H,30,32);6-7,9-11,13H,8,12,21H2,1-4H3/t25-;20-/m00/s1.
What are the key properties of tert-butyl N-[(2S)-1-[[6-(6-isocyanopyrazolo[1,5-a]pyrimidin-3-yl)-2-methyl-3-pyridinyl]oxy]-2,4-dimethylpentan-2-yl]carbamate;(2S)-1-[[6-(6-isocyanopyrazolo[1,5-a]pyrimidin-3-yl)-2-methyl-3-pyridinyl]oxy]-2,4-dimethylpentan-2-amine?
tert-butyl N-[(2S)-1-[[6-(6-isocyanopyrazolo[1,5-a]pyrimidin-3-yl)-2-methyl-3-pyridinyl]oxy]-2,4-dimethylpentan-2-yl]carbamate;(2S)-1-[[6-(6-isocyanopyrazolo[1,5-a]pyrimidin-3-yl)-2-methyl-3-pyridinyl]oxy]-2,4-dimethylpentan-2-amine has a molecular weight of 829.02 g/mol, XLogP of 9.15, 13 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1-[[6-(6-isocyanopyrazolo[1,5-a]pyrimidin-3-yl)-2-methyl-3-pyridinyl]oxy]-2,4-dimethylpentan-2-yl]carbamate;(2S)-1-[[6-(6-isocyanopyrazolo[1,5-a]pyrimidin-3-yl)-2-methyl-3-pyridinyl]oxy]-2,4-dimethylpentan-2-amine is sourced from PubChem (CID 158315907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).