benzyl N-[2-[(2S)-4-[2-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-ylpyrimidin-4-yl]-2-methylpiperazin-1-yl]-2-oxoethyl]carbamate

C31H34F2N8O4 — CID 69076968

IUPACbenzyl N-[2-[(2S)-4-[2-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-ylpyrimidin-4-yl]-2-methylpiperazin-1-yl]-2-oxoethyl]carbamate
SMILESC[C@H]1CN(c2cc(N3CCOCC3)nc(-n3c(C(F)F)nc4ccccc43)n2)CCN1C(=O)CNC(=O)OCc1ccccc1
InChIInChI=1S/C31H34F2N8O4/c1-21-19-39(11-12-40(21)27(42)18-34-31(43)45-20-22-7-3-2-4-8-22)26-17-25(38-13-15-44-16-14-38)36-30(37-26)41-24-10-6-5-9-23(24)35-29(41)28(32)33/h2-10,17,21,28H,11-16,18-20H2,1H3,(H,34,43)/t21-/m0/s1
InChIKeyIXTNUQKIRFPKBE-NRFANRHFSA-N
MW620.66 g/mol
LogP3.55
Rot. Bonds8

About benzyl N-[2-[(2S)-4-[2-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-ylpyrimidin-4-yl]-2-methylpiperazin-1-yl]-2-oxoethyl]carbamate

benzyl N-[2-[(2S)-4-[2-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-ylpyrimidin-4-yl]-2-methylpiperazin-1-yl]-2-oxoethyl]carbamate (PubChem CID 69076968) has the molecular formula C31H34F2N8O4 and a molecular weight of 620.66 g/mol. Its IUPAC name is benzyl N-[2-[(2S)-4-[2-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-ylpyrimidin-4-yl]-2-methylpiperazin-1-yl]-2-oxoethyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[2-[(2S)-4-[2-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-ylpyrimidin-4-yl]-2-methylpiperazin-1-yl]-2-oxoethyl]carbamate
PubChem CID69076968
Molecular FormulaC31H34F2N8O4
Molecular Weight620.66 g/mol
Exact Mass620.27
IUPAC Namebenzyl N-[2-[(2S)-4-[2-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-ylpyrimidin-4-yl]-2-methylpiperazin-1-yl]-2-oxoethyl]carbamate
SMILESC[C@H]1CN(c2cc(N3CCOCC3)nc(-n3c(C(F)F)nc4ccccc43)n2)CCN1C(=O)CNC(=O)OCc1ccccc1
InChIInChI=1S/C31H34F2N8O4/c1-21-19-39(11-12-40(21)27(42)18-34-31(43)45-20-22-7-3-2-4-8-22)26-17-25(38-13-15-44-16-14-38)36-30(37-26)41-24-10-6-5-9-23(24)35-29(41)28(32)33/h2-10,17,21,28H,11-16,18-20H2,1H3,(H,34,43)/t21-/m0/s1
InChIKeyIXTNUQKIRFPKBE-NRFANRHFSA-N
XLogP3.55
TPSA117.95 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500620.66
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[2-[(2S)-4-[2-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-ylpyrimidin-4-yl]-2-methylpiperazin-1-yl]-2-oxoethyl]carbamate?
The IUPAC name of benzyl N-[2-[(2S)-4-[2-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-ylpyrimidin-4-yl]-2-methylpiperazin-1-yl]-2-oxoethyl]carbamate (CID 69076968) is benzyl N-[2-[(2S)-4-[2-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-ylpyrimidin-4-yl]-2-methylpiperazin-1-yl]-2-oxoethyl]carbamate.
What is the SMILES notation for benzyl N-[2-[(2S)-4-[2-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-ylpyrimidin-4-yl]-2-methylpiperazin-1-yl]-2-oxoethyl]carbamate?
The canonical SMILES for benzyl N-[2-[(2S)-4-[2-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-ylpyrimidin-4-yl]-2-methylpiperazin-1-yl]-2-oxoethyl]carbamate is C[C@H]1CN(c2cc(N3CCOCC3)nc(-n3c(C(F)F)nc4ccccc43)n2)CCN1C(=O)CNC(=O)OCc1ccccc1.
What is the InChIKey of benzyl N-[2-[(2S)-4-[2-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-ylpyrimidin-4-yl]-2-methylpiperazin-1-yl]-2-oxoethyl]carbamate?
The InChIKey is IXTNUQKIRFPKBE-NRFANRHFSA-N. The full InChI is InChI=1S/C31H34F2N8O4/c1-21-19-39(11-12-40(21)27(42)18-34-31(43)45-20-22-7-3-2-4-8-22)26-17-25(38-13-15-44-16-14-38)36-30(37-26)41-24-10-6-5-9-23(24)35-29(41)28(32)33/h2-10,17,21,28H,11-16,18-20H2,1H3,(H,34,43)/t21-/m0/s1.
What are the key properties of benzyl N-[2-[(2S)-4-[2-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-ylpyrimidin-4-yl]-2-methylpiperazin-1-yl]-2-oxoethyl]carbamate?
benzyl N-[2-[(2S)-4-[2-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-ylpyrimidin-4-yl]-2-methylpiperazin-1-yl]-2-oxoethyl]carbamate has a molecular weight of 620.66 g/mol, XLogP of 3.55, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[2-[(2S)-4-[2-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-ylpyrimidin-4-yl]-2-methylpiperazin-1-yl]-2-oxoethyl]carbamate is sourced from PubChem (CID 69076968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).