tert-butyl N-[(S)-(7-bromoimidazo[1,2-a]pyrimidin-2-yl)-(4,4-difluorocyclohexyl)methyl]carbamate

C18H23BrF2N4O2 — CID 178077839

IUPACtert-butyl N-[(S)-(7-bromoimidazo[1,2-a]pyrimidin-2-yl)-(4,4-difluorocyclohexyl)methyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H](c1cn2ccc(Br)nc2n1)C1CCC(F)(F)CC1
InChIInChI=1S/C18H23BrF2N4O2/c1-17(2,3)27-16(26)24-14(11-4-7-18(20,21)8-5-11)12-10-25-9-6-13(19)23-15(25)22-12/h6,9-11,14H,4-5,7-8H2,1-3H3,(H,24,26)/t14-/m0/s1
InChIKeyQEGGLJZNOFAWIA-AWEZNQCLSA-N
MW445.31 g/mol
LogP4.88
Rot. Bonds3

About tert-butyl N-[(S)-(7-bromoimidazo[1,2-a]pyrimidin-2-yl)-(4,4-difluorocyclohexyl)methyl]carbamate

tert-butyl N-[(S)-(7-bromoimidazo[1,2-a]pyrimidin-2-yl)-(4,4-difluorocyclohexyl)methyl]carbamate (PubChem CID 178077839) has the molecular formula C18H23BrF2N4O2 and a molecular weight of 445.31 g/mol. Its IUPAC name is tert-butyl N-[(S)-(7-bromoimidazo[1,2-a]pyrimidin-2-yl)-(4,4-difluorocyclohexyl)methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(S)-(7-bromoimidazo[1,2-a]pyrimidin-2-yl)-(4,4-difluorocyclohexyl)methyl]carbamate
PubChem CID178077839
Molecular FormulaC18H23BrF2N4O2
Molecular Weight445.31 g/mol
Exact Mass444.10
IUPAC Nametert-butyl N-[(S)-(7-bromoimidazo[1,2-a]pyrimidin-2-yl)-(4,4-difluorocyclohexyl)methyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H](c1cn2ccc(Br)nc2n1)C1CCC(F)(F)CC1
InChIInChI=1S/C18H23BrF2N4O2/c1-17(2,3)27-16(26)24-14(11-4-7-18(20,21)8-5-11)12-10-25-9-6-13(19)23-15(25)22-12/h6,9-11,14H,4-5,7-8H2,1-3H3,(H,24,26)/t14-/m0/s1
InChIKeyQEGGLJZNOFAWIA-AWEZNQCLSA-N
XLogP4.88
TPSA68.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.31
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

Tert-butyl 3-imidazo[1,2-a]pyrimidin-2-ylpiperidine-1-carboxylate
CID 155565018
tert-butyl N-[4-[3-propan-2-yl-8-[(2,2,2-trifluoroacetyl)amino]imidazo[1,5-a]pyrazin-5-yl]cyclohexyl]carbamate
CID 154694562
tert-butyl N-[(S)-[7-[(R)-amino(cyclopropyl)methyl]imidazo[1,2-a]pyrimidin-2-yl]-(4,4-difluorocyclohexyl)methyl]carbamate
CID 163773276
tert-butyl N-[4-[1-bromo-3-propan-2-yl-8-[(2,2,2-trifluoroacetyl)amino]imidazo[1,5-a]pyrazin-5-yl]cyclohexyl]carbamate
CID 164793766
tert-butyl N-[(S)-[7-[(R)-cyclopropyl-[[2-(2,2-difluorocyclopropyl)acetyl]amino]methyl]imidazo[1,2-a]pyrimidin-2-yl]-(4,4-difluorocyclohexyl)methyl]carbamate
CID 166822362
tert-butyl N-[(S)-[7-[amino(cyclopropyl)methyl]imidazo[1,2-a]pyrimidin-2-yl]-(4,4-difluorocyclohexyl)methyl]carbamate
CID 166822398
tert-butyl N-[(S)-[7-[(R)-cyclopropyl-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-a]pyrimidin-2-yl]-(4,4-difluorocyclohexyl)methyl]carbamate
CID 166822436
tert-butyl N-[(S)-[7-[cyclopropyl-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-a]pyrimidin-2-yl]-(4,4-difluorocyclohexyl)methyl]carbamate
CID 166822447
tert-butyl N-[[7-[cyclopropyl-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-a]pyrimidin-2-yl]methyl]carbamate
CID 166822449
tert-butyl N-[(S)-[7-[(R)-cyclopropyl-[(4,4,4-trifluoro-3-methylbutanoyl)amino]methyl]imidazo[1,2-a]pyrimidin-2-yl]-(4,4-difluorocyclohexyl)methyl]carbamate
CID 166822451
tert-butyl N-[(S)-[7-[(S)-amino(cyclopropyl)methyl]imidazo[1,2-a]pyrimidin-2-yl]-(4,4-difluorocyclohexyl)methyl]carbamate
CID 166822488
tert-butyl N-[(S)-[7-[(R)-cyclopropyl-[[2-(3,3-difluorocyclobutyl)acetyl]amino]methyl]imidazo[1,2-a]pyrimidin-2-yl]-(4,4-difluorocyclohexyl)methyl]carbamate
CID 166822534

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(S)-(7-bromoimidazo[1,2-a]pyrimidin-2-yl)-(4,4-difluorocyclohexyl)methyl]carbamate?
The IUPAC name of tert-butyl N-[(S)-(7-bromoimidazo[1,2-a]pyrimidin-2-yl)-(4,4-difluorocyclohexyl)methyl]carbamate (CID 178077839) is tert-butyl N-[(S)-(7-bromoimidazo[1,2-a]pyrimidin-2-yl)-(4,4-difluorocyclohexyl)methyl]carbamate.
What is the SMILES notation for tert-butyl N-[(S)-(7-bromoimidazo[1,2-a]pyrimidin-2-yl)-(4,4-difluorocyclohexyl)methyl]carbamate?
The canonical SMILES for tert-butyl N-[(S)-(7-bromoimidazo[1,2-a]pyrimidin-2-yl)-(4,4-difluorocyclohexyl)methyl]carbamate is CC(C)(C)OC(=O)N[C@H](c1cn2ccc(Br)nc2n1)C1CCC(F)(F)CC1.
What is the InChIKey of tert-butyl N-[(S)-(7-bromoimidazo[1,2-a]pyrimidin-2-yl)-(4,4-difluorocyclohexyl)methyl]carbamate?
The InChIKey is QEGGLJZNOFAWIA-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H23BrF2N4O2/c1-17(2,3)27-16(26)24-14(11-4-7-18(20,21)8-5-11)12-10-25-9-6-13(19)23-15(25)22-12/h6,9-11,14H,4-5,7-8H2,1-3H3,(H,24,26)/t14-/m0/s1.
What are the key properties of tert-butyl N-[(S)-(7-bromoimidazo[1,2-a]pyrimidin-2-yl)-(4,4-difluorocyclohexyl)methyl]carbamate?
tert-butyl N-[(S)-(7-bromoimidazo[1,2-a]pyrimidin-2-yl)-(4,4-difluorocyclohexyl)methyl]carbamate has a molecular weight of 445.31 g/mol, XLogP of 4.88, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(S)-(7-bromoimidazo[1,2-a]pyrimidin-2-yl)-(4,4-difluorocyclohexyl)methyl]carbamate is sourced from PubChem (CID 178077839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).