(1R,3R)-7-[2-[2-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]pyrimidin-5-yl]-1-[2-(difluoromethoxy)-6-methylsulfanylphenyl]-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-3-amine

C31H39F2N5O2SSi — CID 140815158

IUPAC(1R,3R)-7-[2-[2-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]pyrimidin-5-yl]-1-[2-(difluoromethoxy)-6-methylsulfanylphenyl]-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-3-amine
SMILESCSc1cccc(OC(F)F)c1[C@H]1C[C@@H](N)c2nc3ccc(-c4cnc(C(C)(C)O[Si](C)(C)C(C)(C)C)nc4)cc3n21
InChIInChI=1S/C31H39F2N5O2SSi/c1-30(2,3)42(7,8)40-31(4,5)28-35-16-19(17-36-28)18-12-13-21-22(14-18)38-23(15-20(34)27(38)37-21)26-24(39-29(32)33)10-9-11-25(26)41-6/h9-14,16-17,20,23,29H,15,34H2,1-8H3/t20-,23-/m1/s1
InChIKeyBHFXTQWSDJJWRS-NFBKMPQASA-N
MW611.84 g/mol
LogP8.07
Rot. Bonds8

About (1R,3R)-7-[2-[2-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]pyrimidin-5-yl]-1-[2-(difluoromethoxy)-6-methylsulfanylphenyl]-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-3-amine

(1R,3R)-7-[2-[2-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]pyrimidin-5-yl]-1-[2-(difluoromethoxy)-6-methylsulfanylphenyl]-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-3-amine (PubChem CID 140815158) has the molecular formula C31H39F2N5O2SSi and a molecular weight of 611.84 g/mol. Its IUPAC name is (1R,3R)-7-[2-[2-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]pyrimidin-5-yl]-1-[2-(difluoromethoxy)-6-methylsulfanylphenyl]-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-3-amine.

Molecular Properties

Compound Name(1R,3R)-7-[2-[2-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]pyrimidin-5-yl]-1-[2-(difluoromethoxy)-6-methylsulfanylphenyl]-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-3-amine
PubChem CID140815158
Molecular FormulaC31H39F2N5O2SSi
Molecular Weight611.84 g/mol
Exact Mass611.26
IUPAC Name(1R,3R)-7-[2-[2-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]pyrimidin-5-yl]-1-[2-(difluoromethoxy)-6-methylsulfanylphenyl]-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-3-amine
SMILESCSc1cccc(OC(F)F)c1[C@H]1C[C@@H](N)c2nc3ccc(-c4cnc(C(C)(C)O[Si](C)(C)C(C)(C)C)nc4)cc3n21
InChIInChI=1S/C31H39F2N5O2SSi/c1-30(2,3)42(7,8)40-31(4,5)28-35-16-19(17-36-28)18-12-13-21-22(14-18)38-23(15-20(34)27(38)37-21)26-24(39-29(32)33)10-9-11-25(26)41-6/h9-14,16-17,20,23,29H,15,34H2,1-8H3/t20-,23-/m1/s1
InChIKeyBHFXTQWSDJJWRS-NFBKMPQASA-N
XLogP8.07
TPSA88.08 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.84
LogP ≤ 58.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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 (1R,3R)-7-[2-[2-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]pyrimidin-5-yl]-1-[2-(difluoromethoxy)-6-methylsulfanylphenyl]-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-3-amine?
The IUPAC name of (1R,3R)-7-[2-[2-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]pyrimidin-5-yl]-1-[2-(difluoromethoxy)-6-methylsulfanylphenyl]-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-3-amine (CID 140815158) is (1R,3R)-7-[2-[2-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]pyrimidin-5-yl]-1-[2-(difluoromethoxy)-6-methylsulfanylphenyl]-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-3-amine.
What is the SMILES notation for (1R,3R)-7-[2-[2-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]pyrimidin-5-yl]-1-[2-(difluoromethoxy)-6-methylsulfanylphenyl]-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-3-amine?
The canonical SMILES for (1R,3R)-7-[2-[2-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]pyrimidin-5-yl]-1-[2-(difluoromethoxy)-6-methylsulfanylphenyl]-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-3-amine is CSc1cccc(OC(F)F)c1[C@H]1C[C@@H](N)c2nc3ccc(-c4cnc(C(C)(C)O[Si](C)(C)C(C)(C)C)nc4)cc3n21.
What is the InChIKey of (1R,3R)-7-[2-[2-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]pyrimidin-5-yl]-1-[2-(difluoromethoxy)-6-methylsulfanylphenyl]-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-3-amine?
The InChIKey is BHFXTQWSDJJWRS-NFBKMPQASA-N. The full InChI is InChI=1S/C31H39F2N5O2SSi/c1-30(2,3)42(7,8)40-31(4,5)28-35-16-19(17-36-28)18-12-13-21-22(14-18)38-23(15-20(34)27(38)37-21)26-24(39-29(32)33)10-9-11-25(26)41-6/h9-14,16-17,20,23,29H,15,34H2,1-8H3/t20-,23-/m1/s1.
What are the key properties of (1R,3R)-7-[2-[2-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]pyrimidin-5-yl]-1-[2-(difluoromethoxy)-6-methylsulfanylphenyl]-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-3-amine?
(1R,3R)-7-[2-[2-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]pyrimidin-5-yl]-1-[2-(difluoromethoxy)-6-methylsulfanylphenyl]-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-3-amine has a molecular weight of 611.84 g/mol, XLogP of 8.07, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3R)-7-[2-[2-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]pyrimidin-5-yl]-1-[2-(difluoromethoxy)-6-methylsulfanylphenyl]-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-3-amine is sourced from PubChem (CID 140815158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).