N-tert-butyl-3-[5-[1-(5-fluoro-3-pyridinyl)ethylamino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]imidazolidine-1-carboxamide

C22H27FN8O2S — CID 146418392

IUPACN-tert-butyl-3-[5-[1-(5-fluoro-3-pyridinyl)ethylamino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]imidazolidine-1-carboxamide
SMILESCc1nc2nc(NC(C)c3cncc(F)c3)nc(C(=O)N3CCN(C(=O)NC(C)(C)C)C3)c2s1
InChIInChI=1S/C22H27FN8O2S/c1-12(14-8-15(23)10-24-9-14)25-20-27-16(17-18(28-20)26-13(2)34-17)19(32)30-6-7-31(11-30)21(33)29-22(3,4)5/h8-10,12H,6-7,11H2,1-5H3,(H,29,33)(H,25,27,28)
InChIKeyAAQCIJDWTDVSHK-UHFFFAOYSA-N
MW486.58 g/mol
LogP3.33
Rot. Bonds4

About N-tert-butyl-3-[5-[1-(5-fluoro-3-pyridinyl)ethylamino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]imidazolidine-1-carboxamide

N-tert-butyl-3-[5-[1-(5-fluoro-3-pyridinyl)ethylamino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]imidazolidine-1-carboxamide (PubChem CID 146418392) has the molecular formula C22H27FN8O2S and a molecular weight of 486.58 g/mol. Its IUPAC name is N-tert-butyl-3-[5-[1-(5-fluoro-3-pyridinyl)ethylamino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]imidazolidine-1-carboxamide.

Molecular Properties

Compound NameN-tert-butyl-3-[5-[1-(5-fluoro-3-pyridinyl)ethylamino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]imidazolidine-1-carboxamide
PubChem CID146418392
Molecular FormulaC22H27FN8O2S
Molecular Weight486.58 g/mol
Exact Mass486.20
IUPAC NameN-tert-butyl-3-[5-[1-(5-fluoro-3-pyridinyl)ethylamino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]imidazolidine-1-carboxamide
SMILESCc1nc2nc(NC(C)c3cncc(F)c3)nc(C(=O)N3CCN(C(=O)NC(C)(C)C)C3)c2s1
InChIInChI=1S/C22H27FN8O2S/c1-12(14-8-15(23)10-24-9-14)25-20-27-16(17-18(28-20)26-13(2)34-17)19(32)30-6-7-31(11-30)21(33)29-22(3,4)5/h8-10,12H,6-7,11H2,1-5H3,(H,29,33)(H,25,27,28)
InChIKeyAAQCIJDWTDVSHK-UHFFFAOYSA-N
XLogP3.33
TPSA116.24 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.58
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-3-[5-[1-(5-fluoro-3-pyridinyl)ethylamino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]imidazolidine-1-carboxamide?
The IUPAC name of N-tert-butyl-3-[5-[1-(5-fluoro-3-pyridinyl)ethylamino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]imidazolidine-1-carboxamide (CID 146418392) is N-tert-butyl-3-[5-[1-(5-fluoro-3-pyridinyl)ethylamino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]imidazolidine-1-carboxamide.
What is the SMILES notation for N-tert-butyl-3-[5-[1-(5-fluoro-3-pyridinyl)ethylamino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]imidazolidine-1-carboxamide?
The canonical SMILES for N-tert-butyl-3-[5-[1-(5-fluoro-3-pyridinyl)ethylamino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]imidazolidine-1-carboxamide is Cc1nc2nc(NC(C)c3cncc(F)c3)nc(C(=O)N3CCN(C(=O)NC(C)(C)C)C3)c2s1.
What is the InChIKey of N-tert-butyl-3-[5-[1-(5-fluoro-3-pyridinyl)ethylamino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]imidazolidine-1-carboxamide?
The InChIKey is AAQCIJDWTDVSHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27FN8O2S/c1-12(14-8-15(23)10-24-9-14)25-20-27-16(17-18(28-20)26-13(2)34-17)19(32)30-6-7-31(11-30)21(33)29-22(3,4)5/h8-10,12H,6-7,11H2,1-5H3,(H,29,33)(H,25,27,28).
What are the key properties of N-tert-butyl-3-[5-[1-(5-fluoro-3-pyridinyl)ethylamino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]imidazolidine-1-carboxamide?
N-tert-butyl-3-[5-[1-(5-fluoro-3-pyridinyl)ethylamino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]imidazolidine-1-carboxamide has a molecular weight of 486.58 g/mol, XLogP of 3.33, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-3-[5-[1-(5-fluoro-3-pyridinyl)ethylamino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]imidazolidine-1-carboxamide is sourced from PubChem (CID 146418392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).