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

C22H31F2N5O2 — CID 166822398

IUPACtert-butyl N-[(S)-[7-[amino(cyclopropyl)methyl]imidazo[1,2-a]pyrimidin-2-yl]-(4,4-difluorocyclohexyl)methyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H](c1cn2ccc(C(N)C3CC3)nc2n1)C1CCC(F)(F)CC1
InChIInChI=1S/C22H31F2N5O2/c1-21(2,3)31-20(30)28-18(14-6-9-22(23,24)10-7-14)16-12-29-11-8-15(26-19(29)27-16)17(25)13-4-5-13/h8,11-14,17-18H,4-7,9-10,25H2,1-3H3,(H,28,30)/t17?,18-/m0/s1
InChIKeyMIFYAABBXRCWMG-ZVAWYAOSSA-N
MW435.52 g/mol
LogP4.53
Rot. Bonds5

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

tert-butyl N-[(S)-[7-[amino(cyclopropyl)methyl]imidazo[1,2-a]pyrimidin-2-yl]-(4,4-difluorocyclohexyl)methyl]carbamate (PubChem CID 166822398) has the molecular formula C22H31F2N5O2 and a molecular weight of 435.52 g/mol. Its IUPAC name is tert-butyl N-[(S)-[7-[amino(cyclopropyl)methyl]imidazo[1,2-a]pyrimidin-2-yl]-(4,4-difluorocyclohexyl)methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(S)-[7-[amino(cyclopropyl)methyl]imidazo[1,2-a]pyrimidin-2-yl]-(4,4-difluorocyclohexyl)methyl]carbamate
PubChem CID166822398
Molecular FormulaC22H31F2N5O2
Molecular Weight435.52 g/mol
Exact Mass435.24
IUPAC Nametert-butyl N-[(S)-[7-[amino(cyclopropyl)methyl]imidazo[1,2-a]pyrimidin-2-yl]-(4,4-difluorocyclohexyl)methyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H](c1cn2ccc(C(N)C3CC3)nc2n1)C1CCC(F)(F)CC1
InChIInChI=1S/C22H31F2N5O2/c1-21(2,3)31-20(30)28-18(14-6-9-22(23,24)10-7-14)16-12-29-11-8-15(26-19(29)27-16)17(25)13-4-5-13/h8,11-14,17-18H,4-7,9-10,25H2,1-3H3,(H,28,30)/t17?,18-/m0/s1
InChIKeyMIFYAABBXRCWMG-ZVAWYAOSSA-N
XLogP4.53
TPSA94.54 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.52
LogP ≤ 54.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

Tert-butyl 3-imidazo[1,2-a]pyrimidin-2-ylpiperidine-1-carboxylate
CID 155565018
tert-butyl N-[2-[1-[4-(trifluoromethyl)phenyl]imidazo[1,5-a]pyridin-3-yl]ethyl]carbamate
CID 11742008
{2-[2-(4-Fluorophenyl)-imidazo[1,2-a]pyrazin-8-yl]-ethyl}-carbamic acid tert-butyl ester
CID 58869560
tert-butyl N-[[4-[[5-amino-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidin-4-yl]amino]cyclohexyl]methyl]carbamate
CID 70649422
tert-Butyl [(7R,8R)-3-cyclopropyl-8-(2,4,5-trifluorophenyl)-6,7,8,9-tetrahydropyrido[3',4':4,5]imidazo[1,2-a]pyridine-7-yl]carbamate
CID 86635032
tert-Butyl (1-(3-fluoro-4-(methyl(1-methyl-1H-imidazo[4,5-c]pyridin-6-yl)amino)phenyl)ethyl)carbamate
CID 86693667
Tert-butyl (2-(3-fluorophenyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-7-yl)carbamate
CID 90383257
tert-butyl N-[2-(2,5-difluorophenyl)imidazo[1,2-a]pyridin-7-yl]carbamate
CID 90383277
Tert-butyl (2-(5-amino-2-fluorophenyl)imidazo[1,2-a]pyrimidin-6-yl)carbamate
CID 117618009
tert-butyl N-[2-(3-amino-2-fluorophenyl)imidazo[1,2-a]pyrimidin-6-yl]carbamate
CID 117618016
Tert-butyl (2-(2-fluoro-5-(pyrrolidine-1-carboxamido)phenyl)imidazo[1,2-a]pyrimidin-6-yl)carbamate
CID 117618020
propan-2-yl N-[2-[2-fluoro-5-(methylcarbamoylamino)phenyl]imidazo[1,2-a]pyrimidin-6-yl]carbamate
CID 117618052

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(S)-[7-[amino(cyclopropyl)methyl]imidazo[1,2-a]pyrimidin-2-yl]-(4,4-difluorocyclohexyl)methyl]carbamate?
The IUPAC name of tert-butyl N-[(S)-[7-[amino(cyclopropyl)methyl]imidazo[1,2-a]pyrimidin-2-yl]-(4,4-difluorocyclohexyl)methyl]carbamate (CID 166822398) is tert-butyl N-[(S)-[7-[amino(cyclopropyl)methyl]imidazo[1,2-a]pyrimidin-2-yl]-(4,4-difluorocyclohexyl)methyl]carbamate.
What is the SMILES notation for tert-butyl N-[(S)-[7-[amino(cyclopropyl)methyl]imidazo[1,2-a]pyrimidin-2-yl]-(4,4-difluorocyclohexyl)methyl]carbamate?
The canonical SMILES for tert-butyl N-[(S)-[7-[amino(cyclopropyl)methyl]imidazo[1,2-a]pyrimidin-2-yl]-(4,4-difluorocyclohexyl)methyl]carbamate is CC(C)(C)OC(=O)N[C@H](c1cn2ccc(C(N)C3CC3)nc2n1)C1CCC(F)(F)CC1.
What is the InChIKey of tert-butyl N-[(S)-[7-[amino(cyclopropyl)methyl]imidazo[1,2-a]pyrimidin-2-yl]-(4,4-difluorocyclohexyl)methyl]carbamate?
The InChIKey is MIFYAABBXRCWMG-ZVAWYAOSSA-N. The full InChI is InChI=1S/C22H31F2N5O2/c1-21(2,3)31-20(30)28-18(14-6-9-22(23,24)10-7-14)16-12-29-11-8-15(26-19(29)27-16)17(25)13-4-5-13/h8,11-14,17-18H,4-7,9-10,25H2,1-3H3,(H,28,30)/t17?,18-/m0/s1.
What are the key properties of tert-butyl N-[(S)-[7-[amino(cyclopropyl)methyl]imidazo[1,2-a]pyrimidin-2-yl]-(4,4-difluorocyclohexyl)methyl]carbamate?
tert-butyl N-[(S)-[7-[amino(cyclopropyl)methyl]imidazo[1,2-a]pyrimidin-2-yl]-(4,4-difluorocyclohexyl)methyl]carbamate has a molecular weight of 435.52 g/mol, XLogP of 4.53, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(S)-[7-[amino(cyclopropyl)methyl]imidazo[1,2-a]pyrimidin-2-yl]-(4,4-difluorocyclohexyl)methyl]carbamate is sourced from PubChem (CID 166822398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).