tert-butyl N-[(2S)-1-[[3-[2-[2-chloro-4-(3-fluoropropylamino)pyrimidin-5-yl]ethynyl]cyclobutyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate

C22H31ClFN5O3 — CID 90053071

IUPACtert-butyl N-[(2S)-1-[[3-[2-[2-chloro-4-(3-fluoropropylamino)pyrimidin-5-yl]ethynyl]cyclobutyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate
SMILESC[C@@H](C(=O)NC1CC(C#Cc2cnc(Cl)nc2NCCCF)C1)N(C)C(=O)OC(C)(C)C
InChIInChI=1S/C22H31ClFN5O3/c1-14(29(5)21(31)32-22(2,3)4)19(30)27-17-11-15(12-17)7-8-16-13-26-20(23)28-18(16)25-10-6-9-24/h13-15,17H,6,9-12H2,1-5H3,(H,27,30)(H,25,26,28)/t14-,15?,17?/m0/s1
InChIKeyJWQPZMONINCPPW-UQPPLGOBSA-N
MW467.97 g/mol
LogP3.40
Rot. Bonds7

About tert-butyl N-[(2S)-1-[[3-[2-[2-chloro-4-(3-fluoropropylamino)pyrimidin-5-yl]ethynyl]cyclobutyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate

tert-butyl N-[(2S)-1-[[3-[2-[2-chloro-4-(3-fluoropropylamino)pyrimidin-5-yl]ethynyl]cyclobutyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate (PubChem CID 90053071) has the molecular formula C22H31ClFN5O3 and a molecular weight of 467.97 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[[3-[2-[2-chloro-4-(3-fluoropropylamino)pyrimidin-5-yl]ethynyl]cyclobutyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-[[3-[2-[2-chloro-4-(3-fluoropropylamino)pyrimidin-5-yl]ethynyl]cyclobutyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate
PubChem CID90053071
Molecular FormulaC22H31ClFN5O3
Molecular Weight467.97 g/mol
Exact Mass467.21
IUPAC Nametert-butyl N-[(2S)-1-[[3-[2-[2-chloro-4-(3-fluoropropylamino)pyrimidin-5-yl]ethynyl]cyclobutyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate
SMILESC[C@@H](C(=O)NC1CC(C#Cc2cnc(Cl)nc2NCCCF)C1)N(C)C(=O)OC(C)(C)C
InChIInChI=1S/C22H31ClFN5O3/c1-14(29(5)21(31)32-22(2,3)4)19(30)27-17-11-15(12-17)7-8-16-13-26-20(23)28-18(16)25-10-6-9-24/h13-15,17H,6,9-12H2,1-5H3,(H,27,30)(H,25,26,28)/t14-,15?,17?/m0/s1
InChIKeyJWQPZMONINCPPW-UQPPLGOBSA-N
XLogP3.40
TPSA96.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.97
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-[(2S)-1-[[3-[2-[2-chloro-4-(3-fluoropropylamino)pyrimidin-5-yl]ethynyl]cyclobutyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[(2S)-1-[[3-[2-[2-chloro-4-(3-fluoropropylamino)pyrimidin-5-yl]ethynyl]cyclobutyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate (CID 90053071) is tert-butyl N-[(2S)-1-[[3-[2-[2-chloro-4-(3-fluoropropylamino)pyrimidin-5-yl]ethynyl]cyclobutyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-[[3-[2-[2-chloro-4-(3-fluoropropylamino)pyrimidin-5-yl]ethynyl]cyclobutyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-[[3-[2-[2-chloro-4-(3-fluoropropylamino)pyrimidin-5-yl]ethynyl]cyclobutyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate is C[C@@H](C(=O)NC1CC(C#Cc2cnc(Cl)nc2NCCCF)C1)N(C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(2S)-1-[[3-[2-[2-chloro-4-(3-fluoropropylamino)pyrimidin-5-yl]ethynyl]cyclobutyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate?
The InChIKey is JWQPZMONINCPPW-UQPPLGOBSA-N. The full InChI is InChI=1S/C22H31ClFN5O3/c1-14(29(5)21(31)32-22(2,3)4)19(30)27-17-11-15(12-17)7-8-16-13-26-20(23)28-18(16)25-10-6-9-24/h13-15,17H,6,9-12H2,1-5H3,(H,27,30)(H,25,26,28)/t14-,15?,17?/m0/s1.
What are the key properties of tert-butyl N-[(2S)-1-[[3-[2-[2-chloro-4-(3-fluoropropylamino)pyrimidin-5-yl]ethynyl]cyclobutyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate?
tert-butyl N-[(2S)-1-[[3-[2-[2-chloro-4-(3-fluoropropylamino)pyrimidin-5-yl]ethynyl]cyclobutyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate has a molecular weight of 467.97 g/mol, XLogP of 3.40, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1-[[3-[2-[2-chloro-4-(3-fluoropropylamino)pyrimidin-5-yl]ethynyl]cyclobutyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate is sourced from PubChem (CID 90053071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).