butyl N-[4-[[[4-[2-(difluoromethyl)-4-methylbenzimidazol-1-yl]-6-morpholin-4-ylpyrimidin-2-yl]amino]methyl]cyclohexyl]carbamate

C29H39F2N7O3 — CID 118892231

IUPACbutyl N-[4-[[[4-[2-(difluoromethyl)-4-methylbenzimidazol-1-yl]-6-morpholin-4-ylpyrimidin-2-yl]amino]methyl]cyclohexyl]carbamate
SMILESCCCCOC(=O)NC1CCC(CNc2nc(N3CCOCC3)cc(-n3c(C(F)F)nc4c(C)cccc43)n2)CC1
InChIInChI=1S/C29H39F2N7O3/c1-3-4-14-41-29(39)33-21-10-8-20(9-11-21)18-32-28-34-23(37-12-15-40-16-13-37)17-24(35-28)38-22-7-5-6-19(2)25(22)36-27(38)26(30)31/h5-7,17,20-21,26H,3-4,8-16,18H2,1-2H3,(H,33,39)(H,32,34,35)
InChIKeyBLANERMSZDKZNF-UHFFFAOYSA-N
MW571.67 g/mol
LogP5.40
Rot. Bonds10

About butyl N-[4-[[[4-[2-(difluoromethyl)-4-methylbenzimidazol-1-yl]-6-morpholin-4-ylpyrimidin-2-yl]amino]methyl]cyclohexyl]carbamate

butyl N-[4-[[[4-[2-(difluoromethyl)-4-methylbenzimidazol-1-yl]-6-morpholin-4-ylpyrimidin-2-yl]amino]methyl]cyclohexyl]carbamate (PubChem CID 118892231) has the molecular formula C29H39F2N7O3 and a molecular weight of 571.67 g/mol. Its IUPAC name is butyl N-[4-[[[4-[2-(difluoromethyl)-4-methylbenzimidazol-1-yl]-6-morpholin-4-ylpyrimidin-2-yl]amino]methyl]cyclohexyl]carbamate.

Molecular Properties

Compound Namebutyl N-[4-[[[4-[2-(difluoromethyl)-4-methylbenzimidazol-1-yl]-6-morpholin-4-ylpyrimidin-2-yl]amino]methyl]cyclohexyl]carbamate
PubChem CID118892231
Molecular FormulaC29H39F2N7O3
Molecular Weight571.67 g/mol
Exact Mass571.31
IUPAC Namebutyl N-[4-[[[4-[2-(difluoromethyl)-4-methylbenzimidazol-1-yl]-6-morpholin-4-ylpyrimidin-2-yl]amino]methyl]cyclohexyl]carbamate
SMILESCCCCOC(=O)NC1CCC(CNc2nc(N3CCOCC3)cc(-n3c(C(F)F)nc4c(C)cccc43)n2)CC1
InChIInChI=1S/C29H39F2N7O3/c1-3-4-14-41-29(39)33-21-10-8-20(9-11-21)18-32-28-34-23(37-12-15-40-16-13-37)17-24(35-28)38-22-7-5-6-19(2)25(22)36-27(38)26(30)31/h5-7,17,20-21,26H,3-4,8-16,18H2,1-2H3,(H,33,39)(H,32,34,35)
InChIKeyBLANERMSZDKZNF-UHFFFAOYSA-N
XLogP5.40
TPSA106.43 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.67
LogP ≤ 55.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of butyl N-[4-[[[4-[2-(difluoromethyl)-4-methylbenzimidazol-1-yl]-6-morpholin-4-ylpyrimidin-2-yl]amino]methyl]cyclohexyl]carbamate?
The IUPAC name of butyl N-[4-[[[4-[2-(difluoromethyl)-4-methylbenzimidazol-1-yl]-6-morpholin-4-ylpyrimidin-2-yl]amino]methyl]cyclohexyl]carbamate (CID 118892231) is butyl N-[4-[[[4-[2-(difluoromethyl)-4-methylbenzimidazol-1-yl]-6-morpholin-4-ylpyrimidin-2-yl]amino]methyl]cyclohexyl]carbamate.
What is the SMILES notation for butyl N-[4-[[[4-[2-(difluoromethyl)-4-methylbenzimidazol-1-yl]-6-morpholin-4-ylpyrimidin-2-yl]amino]methyl]cyclohexyl]carbamate?
The canonical SMILES for butyl N-[4-[[[4-[2-(difluoromethyl)-4-methylbenzimidazol-1-yl]-6-morpholin-4-ylpyrimidin-2-yl]amino]methyl]cyclohexyl]carbamate is CCCCOC(=O)NC1CCC(CNc2nc(N3CCOCC3)cc(-n3c(C(F)F)nc4c(C)cccc43)n2)CC1.
What is the InChIKey of butyl N-[4-[[[4-[2-(difluoromethyl)-4-methylbenzimidazol-1-yl]-6-morpholin-4-ylpyrimidin-2-yl]amino]methyl]cyclohexyl]carbamate?
The InChIKey is BLANERMSZDKZNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39F2N7O3/c1-3-4-14-41-29(39)33-21-10-8-20(9-11-21)18-32-28-34-23(37-12-15-40-16-13-37)17-24(35-28)38-22-7-5-6-19(2)25(22)36-27(38)26(30)31/h5-7,17,20-21,26H,3-4,8-16,18H2,1-2H3,(H,33,39)(H,32,34,35).
What are the key properties of butyl N-[4-[[[4-[2-(difluoromethyl)-4-methylbenzimidazol-1-yl]-6-morpholin-4-ylpyrimidin-2-yl]amino]methyl]cyclohexyl]carbamate?
butyl N-[4-[[[4-[2-(difluoromethyl)-4-methylbenzimidazol-1-yl]-6-morpholin-4-ylpyrimidin-2-yl]amino]methyl]cyclohexyl]carbamate has a molecular weight of 571.67 g/mol, XLogP of 5.40, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for butyl N-[4-[[[4-[2-(difluoromethyl)-4-methylbenzimidazol-1-yl]-6-morpholin-4-ylpyrimidin-2-yl]amino]methyl]cyclohexyl]carbamate is sourced from PubChem (CID 118892231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).