4-[2-(difluoromethyl)benzimidazol-1-yl]-N-[[4-(5,5-dimethyl-1,3-oxazolidin-3-yl)cyclohexyl]methyl]-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-amine

C29H39F2N7O2 — CID 67980709

IUPAC4-[2-(difluoromethyl)benzimidazol-1-yl]-N-[[4-(5,5-dimethyl-1,3-oxazolidin-3-yl)cyclohexyl]methyl]-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-amine
SMILESC[C@H]1COCCN1c1cc(-n2c(C(F)F)nc3ccccc32)nc(NCC2CCC(N3COC(C)(C)C3)CC2)n1
InChIInChI=1S/C29H39F2N7O2/c1-19-16-39-13-12-37(19)24-14-25(38-23-7-5-4-6-22(23)33-27(38)26(30)31)35-28(34-24)32-15-20-8-10-21(11-9-20)36-17-29(2,3)40-18-36/h4-7,14,19-21,26H,8-13,15-18H2,1-3H3,(H,32,34,35)/t19-,20?,21?/m0/s1
InChIKeyPIHRTOLFNCAUHO-MWXLCCTBSA-N
MW555.67 g/mol
LogP5.02
Rot. Bonds7

About 4-[2-(difluoromethyl)benzimidazol-1-yl]-N-[[4-(5,5-dimethyl-1,3-oxazolidin-3-yl)cyclohexyl]methyl]-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-amine

4-[2-(difluoromethyl)benzimidazol-1-yl]-N-[[4-(5,5-dimethyl-1,3-oxazolidin-3-yl)cyclohexyl]methyl]-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-amine (PubChem CID 67980709) has the molecular formula C29H39F2N7O2 and a molecular weight of 555.67 g/mol. Its IUPAC name is 4-[2-(difluoromethyl)benzimidazol-1-yl]-N-[[4-(5,5-dimethyl-1,3-oxazolidin-3-yl)cyclohexyl]methyl]-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-amine.

Molecular Properties

Compound Name4-[2-(difluoromethyl)benzimidazol-1-yl]-N-[[4-(5,5-dimethyl-1,3-oxazolidin-3-yl)cyclohexyl]methyl]-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-amine
PubChem CID67980709
Molecular FormulaC29H39F2N7O2
Molecular Weight555.67 g/mol
Exact Mass555.31
IUPAC Name4-[2-(difluoromethyl)benzimidazol-1-yl]-N-[[4-(5,5-dimethyl-1,3-oxazolidin-3-yl)cyclohexyl]methyl]-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-amine
SMILESC[C@H]1COCCN1c1cc(-n2c(C(F)F)nc3ccccc32)nc(NCC2CCC(N3COC(C)(C)C3)CC2)n1
InChIInChI=1S/C29H39F2N7O2/c1-19-16-39-13-12-37(19)24-14-25(38-23-7-5-4-6-22(23)33-27(38)26(30)31)35-28(34-24)32-15-20-8-10-21(11-9-20)36-17-29(2,3)40-18-36/h4-7,14,19-21,26H,8-13,15-18H2,1-3H3,(H,32,34,35)/t19-,20?,21?/m0/s1
InChIKeyPIHRTOLFNCAUHO-MWXLCCTBSA-N
XLogP5.02
TPSA80.57 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.67
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 4-[2-(difluoromethyl)benzimidazol-1-yl]-N-[[4-(5,5-dimethyl-1,3-oxazolidin-3-yl)cyclohexyl]methyl]-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(difluoromethyl)benzimidazol-1-yl]-N-[[4-(5,5-dimethyl-1,3-oxazolidin-3-yl)cyclohexyl]methyl]-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-amine?
The IUPAC name of 4-[2-(difluoromethyl)benzimidazol-1-yl]-N-[[4-(5,5-dimethyl-1,3-oxazolidin-3-yl)cyclohexyl]methyl]-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-amine (CID 67980709) is 4-[2-(difluoromethyl)benzimidazol-1-yl]-N-[[4-(5,5-dimethyl-1,3-oxazolidin-3-yl)cyclohexyl]methyl]-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-amine.
What is the SMILES notation for 4-[2-(difluoromethyl)benzimidazol-1-yl]-N-[[4-(5,5-dimethyl-1,3-oxazolidin-3-yl)cyclohexyl]methyl]-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-amine?
The canonical SMILES for 4-[2-(difluoromethyl)benzimidazol-1-yl]-N-[[4-(5,5-dimethyl-1,3-oxazolidin-3-yl)cyclohexyl]methyl]-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-amine is C[C@H]1COCCN1c1cc(-n2c(C(F)F)nc3ccccc32)nc(NCC2CCC(N3COC(C)(C)C3)CC2)n1.
What is the InChIKey of 4-[2-(difluoromethyl)benzimidazol-1-yl]-N-[[4-(5,5-dimethyl-1,3-oxazolidin-3-yl)cyclohexyl]methyl]-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-amine?
The InChIKey is PIHRTOLFNCAUHO-MWXLCCTBSA-N. The full InChI is InChI=1S/C29H39F2N7O2/c1-19-16-39-13-12-37(19)24-14-25(38-23-7-5-4-6-22(23)33-27(38)26(30)31)35-28(34-24)32-15-20-8-10-21(11-9-20)36-17-29(2,3)40-18-36/h4-7,14,19-21,26H,8-13,15-18H2,1-3H3,(H,32,34,35)/t19-,20?,21?/m0/s1.
What are the key properties of 4-[2-(difluoromethyl)benzimidazol-1-yl]-N-[[4-(5,5-dimethyl-1,3-oxazolidin-3-yl)cyclohexyl]methyl]-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-amine?
4-[2-(difluoromethyl)benzimidazol-1-yl]-N-[[4-(5,5-dimethyl-1,3-oxazolidin-3-yl)cyclohexyl]methyl]-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-amine has a molecular weight of 555.67 g/mol, XLogP of 5.02, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(difluoromethyl)benzimidazol-1-yl]-N-[[4-(5,5-dimethyl-1,3-oxazolidin-3-yl)cyclohexyl]methyl]-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-amine is sourced from PubChem (CID 67980709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).