tert-butyl N-[3-[2-[2-chloro-4-(3-fluoropropylamino)pyrimidin-5-yl]ethynyl]cyclobutyl]carbamate

C18H24ClFN4O2 — CID 90053467

IUPACtert-butyl N-[3-[2-[2-chloro-4-(3-fluoropropylamino)pyrimidin-5-yl]ethynyl]cyclobutyl]carbamate
SMILESCC(C)(C)OC(=O)NC1CC(C#Cc2cnc(Cl)nc2NCCCF)C1
InChIInChI=1S/C18H24ClFN4O2/c1-18(2,3)26-17(25)23-14-9-12(10-14)5-6-13-11-22-16(19)24-15(13)21-8-4-7-20/h11-12,14H,4,7-10H2,1-3H3,(H,23,25)(H,21,22,24)
InChIKeyPKTVOZXYTKCQNA-UHFFFAOYSA-N
MW382.87 g/mol
LogP3.56
Rot. Bonds5

About tert-butyl N-[3-[2-[2-chloro-4-(3-fluoropropylamino)pyrimidin-5-yl]ethynyl]cyclobutyl]carbamate

tert-butyl N-[3-[2-[2-chloro-4-(3-fluoropropylamino)pyrimidin-5-yl]ethynyl]cyclobutyl]carbamate (PubChem CID 90053467) has the molecular formula C18H24ClFN4O2 and a molecular weight of 382.87 g/mol. Its IUPAC name is tert-butyl N-[3-[2-[2-chloro-4-(3-fluoropropylamino)pyrimidin-5-yl]ethynyl]cyclobutyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[2-[2-chloro-4-(3-fluoropropylamino)pyrimidin-5-yl]ethynyl]cyclobutyl]carbamate
PubChem CID90053467
Molecular FormulaC18H24ClFN4O2
Molecular Weight382.87 g/mol
Exact Mass382.16
IUPAC Nametert-butyl N-[3-[2-[2-chloro-4-(3-fluoropropylamino)pyrimidin-5-yl]ethynyl]cyclobutyl]carbamate
SMILESCC(C)(C)OC(=O)NC1CC(C#Cc2cnc(Cl)nc2NCCCF)C1
InChIInChI=1S/C18H24ClFN4O2/c1-18(2,3)26-17(25)23-14-9-12(10-14)5-6-13-11-22-16(19)24-15(13)21-8-4-7-20/h11-12,14H,4,7-10H2,1-3H3,(H,23,25)(H,21,22,24)
InChIKeyPKTVOZXYTKCQNA-UHFFFAOYSA-N
XLogP3.56
TPSA76.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.87
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[2-[2-chloro-4-(3-fluoropropylamino)pyrimidin-5-yl]ethynyl]cyclobutyl]carbamate?
The IUPAC name of tert-butyl N-[3-[2-[2-chloro-4-(3-fluoropropylamino)pyrimidin-5-yl]ethynyl]cyclobutyl]carbamate (CID 90053467) is tert-butyl N-[3-[2-[2-chloro-4-(3-fluoropropylamino)pyrimidin-5-yl]ethynyl]cyclobutyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[2-[2-chloro-4-(3-fluoropropylamino)pyrimidin-5-yl]ethynyl]cyclobutyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[2-[2-chloro-4-(3-fluoropropylamino)pyrimidin-5-yl]ethynyl]cyclobutyl]carbamate is CC(C)(C)OC(=O)NC1CC(C#Cc2cnc(Cl)nc2NCCCF)C1.
What is the InChIKey of tert-butyl N-[3-[2-[2-chloro-4-(3-fluoropropylamino)pyrimidin-5-yl]ethynyl]cyclobutyl]carbamate?
The InChIKey is PKTVOZXYTKCQNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24ClFN4O2/c1-18(2,3)26-17(25)23-14-9-12(10-14)5-6-13-11-22-16(19)24-15(13)21-8-4-7-20/h11-12,14H,4,7-10H2,1-3H3,(H,23,25)(H,21,22,24).
What are the key properties of tert-butyl N-[3-[2-[2-chloro-4-(3-fluoropropylamino)pyrimidin-5-yl]ethynyl]cyclobutyl]carbamate?
tert-butyl N-[3-[2-[2-chloro-4-(3-fluoropropylamino)pyrimidin-5-yl]ethynyl]cyclobutyl]carbamate has a molecular weight of 382.87 g/mol, XLogP of 3.56, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[2-[2-chloro-4-(3-fluoropropylamino)pyrimidin-5-yl]ethynyl]cyclobutyl]carbamate is sourced from PubChem (CID 90053467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).