tert-butyl N-[4-[[2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-5-nitropyrimidin-4-yl]amino]cyclohexyl]-N-methylcarbamate

C23H28FN7O4 — CID 123394884

IUPACtert-butyl N-[4-[[2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-5-nitropyrimidin-4-yl]amino]cyclohexyl]-N-methylcarbamate
SMILESCN(C(=O)OC(C)(C)C)C1CCC(Nc2nc(-c3cnc4ccc(F)cn34)ncc2[N+](=O)[O-])CC1
InChIInChI=1S/C23H28FN7O4/c1-23(2,3)35-22(32)29(4)16-8-6-15(7-9-16)27-21-18(31(33)34)12-26-20(28-21)17-11-25-19-10-5-14(24)13-30(17)19/h5,10-13,15-16H,6-9H2,1-4H3,(H,26,27,28)
InChIKeyICUKWKXJFNHUPN-UHFFFAOYSA-N
MW485.52 g/mol
LogP4.43
Rot. Bonds5

About tert-butyl N-[4-[[2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-5-nitropyrimidin-4-yl]amino]cyclohexyl]-N-methylcarbamate

tert-butyl N-[4-[[2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-5-nitropyrimidin-4-yl]amino]cyclohexyl]-N-methylcarbamate (PubChem CID 123394884) has the molecular formula C23H28FN7O4 and a molecular weight of 485.52 g/mol. Its IUPAC name is tert-butyl N-[4-[[2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-5-nitropyrimidin-4-yl]amino]cyclohexyl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[[2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-5-nitropyrimidin-4-yl]amino]cyclohexyl]-N-methylcarbamate
PubChem CID123394884
Molecular FormulaC23H28FN7O4
Molecular Weight485.52 g/mol
Exact Mass485.22
IUPAC Nametert-butyl N-[4-[[2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-5-nitropyrimidin-4-yl]amino]cyclohexyl]-N-methylcarbamate
SMILESCN(C(=O)OC(C)(C)C)C1CCC(Nc2nc(-c3cnc4ccc(F)cn34)ncc2[N+](=O)[O-])CC1
InChIInChI=1S/C23H28FN7O4/c1-23(2,3)35-22(32)29(4)16-8-6-15(7-9-16)27-21-18(31(33)34)12-26-20(28-21)17-11-25-19-10-5-14(24)13-30(17)19/h5,10-13,15-16H,6-9H2,1-4H3,(H,26,27,28)
InChIKeyICUKWKXJFNHUPN-UHFFFAOYSA-N
XLogP4.43
TPSA127.79 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.52
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2R)-4-(3-fluoro-4-pyridinyl)-N-[(1R)-1-imidazo[1,2-a]pyridin-5-ylethyl]-2-methylpiperazine-1-carboxamide
CID 155749606
tert-butyl (3S)-3-[8-anilino-2-[4-(4-methylpiperazin-1-yl)anilino]purin-9-yl]pyrrolidine-1-carboxylate
CID 162652471
3-(4-{2-Methylimidazo[1,2-a]pyridin-3-yl}pyrimidin-2-yl)-1-phenylurea
CID 6539008
N-ethyl-4-[(4-imidazo[1,2-a]pyridin-3-ylpyrimidin-2-yl)amino]piperidine-1-carboxamide
CID 44440217
tert-butyl N-[(3R)-3-[8-(4-fluoroanilino)-2-[4-(4-methylpiperazin-1-yl)anilino]purin-9-yl]cyclohexyl]carbamate
CID 162650789
tert-butyl (3R)-3-[8-anilino-2-[4-(4-methylpiperazin-1-yl)anilino]purin-9-yl]pyrrolidine-1-carboxylate
CID 162656457
tert-butyl N-[(3S)-3-[8-(4-fluoroanilino)-2-[4-(4-methylpiperazin-1-yl)anilino]purin-9-yl]cyclohexyl]carbamate
CID 162658033
tert-butyl (3S)-3-[8-(4-fluoroanilino)-2-[4-(4-methylpiperazin-1-yl)anilino]purin-9-yl]pyrrolidine-1-carboxylate
CID 162662539
tert-butyl (3R)-3-[8-(4-fluoroanilino)-2-[4-(4-methylpiperazin-1-yl)anilino]purin-9-yl]pyrrolidine-1-carboxylate
CID 162669500
Tert-butyl 4-[4-[5-imidazol-1-yl-2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidin-4-yl]phenyl]piperazine-1-carboxylate
CID 18335020
tert-butyl N-[1-[2-[3-[3-(2,2,2-trifluoroethylcarbamoylamino)phenyl]imidazo[1,2-a]pyridin-7-yl]pyrimidin-4-yl]azetidin-3-yl]carbamate
CID 68169940
Tert-butyl 4-[[3-imino-2-[3-[5-(2,2,2-trifluoroethylcarbamoylamino)-3-pyridinyl]imidazo[1,2-a]pyridin-7-yl]propylidene]amino]piperidine-1-carboxylate
CID 86766761

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[[2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-5-nitropyrimidin-4-yl]amino]cyclohexyl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[4-[[2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-5-nitropyrimidin-4-yl]amino]cyclohexyl]-N-methylcarbamate (CID 123394884) is tert-butyl N-[4-[[2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-5-nitropyrimidin-4-yl]amino]cyclohexyl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[4-[[2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-5-nitropyrimidin-4-yl]amino]cyclohexyl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[4-[[2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-5-nitropyrimidin-4-yl]amino]cyclohexyl]-N-methylcarbamate is CN(C(=O)OC(C)(C)C)C1CCC(Nc2nc(-c3cnc4ccc(F)cn34)ncc2[N+](=O)[O-])CC1.
What is the InChIKey of tert-butyl N-[4-[[2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-5-nitropyrimidin-4-yl]amino]cyclohexyl]-N-methylcarbamate?
The InChIKey is ICUKWKXJFNHUPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28FN7O4/c1-23(2,3)35-22(32)29(4)16-8-6-15(7-9-16)27-21-18(31(33)34)12-26-20(28-21)17-11-25-19-10-5-14(24)13-30(17)19/h5,10-13,15-16H,6-9H2,1-4H3,(H,26,27,28).
What are the key properties of tert-butyl N-[4-[[2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-5-nitropyrimidin-4-yl]amino]cyclohexyl]-N-methylcarbamate?
tert-butyl N-[4-[[2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-5-nitropyrimidin-4-yl]amino]cyclohexyl]-N-methylcarbamate has a molecular weight of 485.52 g/mol, XLogP of 4.43, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[[2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-5-nitropyrimidin-4-yl]amino]cyclohexyl]-N-methylcarbamate is sourced from PubChem (CID 123394884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).