tert-butyl N-[3-[1-[(3-amino-4-fluorophenyl)methoxy]propan-2-ylcarbamoyl]-5-chloropyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate

C23H28ClFN6O4 — CID 155103085

IUPACtert-butyl N-[3-[1-[(3-amino-4-fluorophenyl)methoxy]propan-2-ylcarbamoyl]-5-chloropyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate
SMILESCC(COCc1ccc(F)c(N)c1)NC(=O)c1cnn2c(N(C)C(=O)OC(C)(C)C)cc(Cl)nc12
InChIInChI=1S/C23H28ClFN6O4/c1-13(11-34-12-14-6-7-16(25)17(26)8-14)28-21(32)15-10-27-31-19(9-18(24)29-20(15)31)30(5)22(33)35-23(2,3)4/h6-10,13H,11-12,26H2,1-5H3,(H,28,32)
InChIKeyDHVHMOHWVLMXHM-UHFFFAOYSA-N
MW506.97 g/mol
LogP3.81
Rot. Bonds7

About tert-butyl N-[3-[1-[(3-amino-4-fluorophenyl)methoxy]propan-2-ylcarbamoyl]-5-chloropyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate

tert-butyl N-[3-[1-[(3-amino-4-fluorophenyl)methoxy]propan-2-ylcarbamoyl]-5-chloropyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate (PubChem CID 155103085) has the molecular formula C23H28ClFN6O4 and a molecular weight of 506.97 g/mol. Its IUPAC name is tert-butyl N-[3-[1-[(3-amino-4-fluorophenyl)methoxy]propan-2-ylcarbamoyl]-5-chloropyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[1-[(3-amino-4-fluorophenyl)methoxy]propan-2-ylcarbamoyl]-5-chloropyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate
PubChem CID155103085
Molecular FormulaC23H28ClFN6O4
Molecular Weight506.97 g/mol
Exact Mass506.18
IUPAC Nametert-butyl N-[3-[1-[(3-amino-4-fluorophenyl)methoxy]propan-2-ylcarbamoyl]-5-chloropyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate
SMILESCC(COCc1ccc(F)c(N)c1)NC(=O)c1cnn2c(N(C)C(=O)OC(C)(C)C)cc(Cl)nc12
InChIInChI=1S/C23H28ClFN6O4/c1-13(11-34-12-14-6-7-16(25)17(26)8-14)28-21(32)15-10-27-31-19(9-18(24)29-20(15)31)30(5)22(33)35-23(2,3)4/h6-10,13H,11-12,26H2,1-5H3,(H,28,32)
InChIKeyDHVHMOHWVLMXHM-UHFFFAOYSA-N
XLogP3.81
TPSA124.08 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.97
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[1-[(3-amino-4-fluorophenyl)methoxy]propan-2-ylcarbamoyl]-5-chloropyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[3-[1-[(3-amino-4-fluorophenyl)methoxy]propan-2-ylcarbamoyl]-5-chloropyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate (CID 155103085) is tert-butyl N-[3-[1-[(3-amino-4-fluorophenyl)methoxy]propan-2-ylcarbamoyl]-5-chloropyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[3-[1-[(3-amino-4-fluorophenyl)methoxy]propan-2-ylcarbamoyl]-5-chloropyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[3-[1-[(3-amino-4-fluorophenyl)methoxy]propan-2-ylcarbamoyl]-5-chloropyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate is CC(COCc1ccc(F)c(N)c1)NC(=O)c1cnn2c(N(C)C(=O)OC(C)(C)C)cc(Cl)nc12.
What is the InChIKey of tert-butyl N-[3-[1-[(3-amino-4-fluorophenyl)methoxy]propan-2-ylcarbamoyl]-5-chloropyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate?
The InChIKey is DHVHMOHWVLMXHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28ClFN6O4/c1-13(11-34-12-14-6-7-16(25)17(26)8-14)28-21(32)15-10-27-31-19(9-18(24)29-20(15)31)30(5)22(33)35-23(2,3)4/h6-10,13H,11-12,26H2,1-5H3,(H,28,32).
What are the key properties of tert-butyl N-[3-[1-[(3-amino-4-fluorophenyl)methoxy]propan-2-ylcarbamoyl]-5-chloropyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate?
tert-butyl N-[3-[1-[(3-amino-4-fluorophenyl)methoxy]propan-2-ylcarbamoyl]-5-chloropyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate has a molecular weight of 506.97 g/mol, XLogP of 3.81, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[1-[(3-amino-4-fluorophenyl)methoxy]propan-2-ylcarbamoyl]-5-chloropyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate is sourced from PubChem (CID 155103085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).