N-[4-[(1S,3R)-2-[3-[tert-butyl(diphenyl)silyl]oxy-2,2-difluoropropyl]-3-methyl-3,4-dihydro-1H-pyrimido[1,6-a]benzimidazol-1-yl]-3,5-difluorophenyl]-1-(3-fluoropropyl)azetidin-3-amine

C42H48F5N5OSi — CID 167432744

IUPACN-[4-[(1S,3R)-2-[3-[tert-butyl(diphenyl)silyl]oxy-2,2-difluoropropyl]-3-methyl-3,4-dihydro-1H-pyrimido[1,6-a]benzimidazol-1-yl]-3,5-difluorophenyl]-1-(3-fluoropropyl)azetidin-3-amine
SMILESC[C@@H]1Cc2nc3ccccc3n2[C@@H](c2c(F)cc(NC3CN(CCCF)C3)cc2F)N1CC(F)(F)CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C42H48F5N5OSi/c1-29-22-38-49-36-18-11-12-19-37(36)52(38)40(39-34(44)23-30(24-35(39)45)48-31-25-50(26-31)21-13-20-43)51(29)27-42(46,47)28-53-54(41(2,3)4,32-14-7-5-8-15-32)33-16-9-6-10-17-33/h5-12,14-19,23-24,29,31,40,48H,13,20-22,25-28H2,1-4H3/t29-,40+/m1/s1
InChIKeyYPRNOVNXDBRQFI-VFHLRKMQSA-N
MW761.96 g/mol
LogP7.78
Rot. Bonds13

About N-[4-[(1S,3R)-2-[3-[tert-butyl(diphenyl)silyl]oxy-2,2-difluoropropyl]-3-methyl-3,4-dihydro-1H-pyrimido[1,6-a]benzimidazol-1-yl]-3,5-difluorophenyl]-1-(3-fluoropropyl)azetidin-3-amine

N-[4-[(1S,3R)-2-[3-[tert-butyl(diphenyl)silyl]oxy-2,2-difluoropropyl]-3-methyl-3,4-dihydro-1H-pyrimido[1,6-a]benzimidazol-1-yl]-3,5-difluorophenyl]-1-(3-fluoropropyl)azetidin-3-amine (PubChem CID 167432744) has the molecular formula C42H48F5N5OSi and a molecular weight of 761.96 g/mol. Its IUPAC name is N-[4-[(1S,3R)-2-[3-[tert-butyl(diphenyl)silyl]oxy-2,2-difluoropropyl]-3-methyl-3,4-dihydro-1H-pyrimido[1,6-a]benzimidazol-1-yl]-3,5-difluorophenyl]-1-(3-fluoropropyl)azetidin-3-amine.

Molecular Properties

Compound NameN-[4-[(1S,3R)-2-[3-[tert-butyl(diphenyl)silyl]oxy-2,2-difluoropropyl]-3-methyl-3,4-dihydro-1H-pyrimido[1,6-a]benzimidazol-1-yl]-3,5-difluorophenyl]-1-(3-fluoropropyl)azetidin-3-amine
PubChem CID167432744
Molecular FormulaC42H48F5N5OSi
Molecular Weight761.96 g/mol
Exact Mass761.35
IUPAC NameN-[4-[(1S,3R)-2-[3-[tert-butyl(diphenyl)silyl]oxy-2,2-difluoropropyl]-3-methyl-3,4-dihydro-1H-pyrimido[1,6-a]benzimidazol-1-yl]-3,5-difluorophenyl]-1-(3-fluoropropyl)azetidin-3-amine
SMILESC[C@@H]1Cc2nc3ccccc3n2[C@@H](c2c(F)cc(NC3CN(CCCF)C3)cc2F)N1CC(F)(F)CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C42H48F5N5OSi/c1-29-22-38-49-36-18-11-12-19-37(36)52(38)40(39-34(44)23-30(24-35(39)45)48-31-25-50(26-31)21-13-20-43)51(29)27-42(46,47)28-53-54(41(2,3)4,32-14-7-5-8-15-32)33-16-9-6-10-17-33/h5-12,14-19,23-24,29,31,40,48H,13,20-22,25-28H2,1-4H3/t29-,40+/m1/s1
InChIKeyYPRNOVNXDBRQFI-VFHLRKMQSA-N
XLogP7.78
TPSA45.56 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500761.96
LogP ≤ 57.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-[(1S,3R)-2-[3-[tert-butyl(diphenyl)silyl]oxy-2,2-difluoropropyl]-3-methyl-3,4-dihydro-1H-pyrimido[1,6-a]benzimidazol-1-yl]-3,5-difluorophenyl]-1-(3-fluoropropyl)azetidin-3-amine?
The IUPAC name of N-[4-[(1S,3R)-2-[3-[tert-butyl(diphenyl)silyl]oxy-2,2-difluoropropyl]-3-methyl-3,4-dihydro-1H-pyrimido[1,6-a]benzimidazol-1-yl]-3,5-difluorophenyl]-1-(3-fluoropropyl)azetidin-3-amine (CID 167432744) is N-[4-[(1S,3R)-2-[3-[tert-butyl(diphenyl)silyl]oxy-2,2-difluoropropyl]-3-methyl-3,4-dihydro-1H-pyrimido[1,6-a]benzimidazol-1-yl]-3,5-difluorophenyl]-1-(3-fluoropropyl)azetidin-3-amine.
What is the SMILES notation for N-[4-[(1S,3R)-2-[3-[tert-butyl(diphenyl)silyl]oxy-2,2-difluoropropyl]-3-methyl-3,4-dihydro-1H-pyrimido[1,6-a]benzimidazol-1-yl]-3,5-difluorophenyl]-1-(3-fluoropropyl)azetidin-3-amine?
The canonical SMILES for N-[4-[(1S,3R)-2-[3-[tert-butyl(diphenyl)silyl]oxy-2,2-difluoropropyl]-3-methyl-3,4-dihydro-1H-pyrimido[1,6-a]benzimidazol-1-yl]-3,5-difluorophenyl]-1-(3-fluoropropyl)azetidin-3-amine is C[C@@H]1Cc2nc3ccccc3n2[C@@H](c2c(F)cc(NC3CN(CCCF)C3)cc2F)N1CC(F)(F)CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.
What is the InChIKey of N-[4-[(1S,3R)-2-[3-[tert-butyl(diphenyl)silyl]oxy-2,2-difluoropropyl]-3-methyl-3,4-dihydro-1H-pyrimido[1,6-a]benzimidazol-1-yl]-3,5-difluorophenyl]-1-(3-fluoropropyl)azetidin-3-amine?
The InChIKey is YPRNOVNXDBRQFI-VFHLRKMQSA-N. The full InChI is InChI=1S/C42H48F5N5OSi/c1-29-22-38-49-36-18-11-12-19-37(36)52(38)40(39-34(44)23-30(24-35(39)45)48-31-25-50(26-31)21-13-20-43)51(29)27-42(46,47)28-53-54(41(2,3)4,32-14-7-5-8-15-32)33-16-9-6-10-17-33/h5-12,14-19,23-24,29,31,40,48H,13,20-22,25-28H2,1-4H3/t29-,40+/m1/s1.
What are the key properties of N-[4-[(1S,3R)-2-[3-[tert-butyl(diphenyl)silyl]oxy-2,2-difluoropropyl]-3-methyl-3,4-dihydro-1H-pyrimido[1,6-a]benzimidazol-1-yl]-3,5-difluorophenyl]-1-(3-fluoropropyl)azetidin-3-amine?
N-[4-[(1S,3R)-2-[3-[tert-butyl(diphenyl)silyl]oxy-2,2-difluoropropyl]-3-methyl-3,4-dihydro-1H-pyrimido[1,6-a]benzimidazol-1-yl]-3,5-difluorophenyl]-1-(3-fluoropropyl)azetidin-3-amine has a molecular weight of 761.96 g/mol, XLogP of 7.78, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(1S,3R)-2-[3-[tert-butyl(diphenyl)silyl]oxy-2,2-difluoropropyl]-3-methyl-3,4-dihydro-1H-pyrimido[1,6-a]benzimidazol-1-yl]-3,5-difluorophenyl]-1-(3-fluoropropyl)azetidin-3-amine is sourced from PubChem (CID 167432744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).