N-cyclobutyl-4-[2-(4-fluorophenyl)-5-[(4-methoxyphenyl)methylsulfanylmethyl]-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]pyrimidin-2-amine

C29H30FN5OS — CID 59641260

IUPACN-cyclobutyl-4-[2-(4-fluorophenyl)-5-[(4-methoxyphenyl)methylsulfanylmethyl]-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]pyrimidin-2-amine
SMILESCOc1ccc(CSCC2CCc3nc(-c4ccc(F)cc4)c(-c4ccnc(NC5CCC5)n4)n32)cc1
InChIInChI=1S/C29H30FN5OS/c1-36-24-12-5-19(6-13-24)17-37-18-23-11-14-26-34-27(20-7-9-21(30)10-8-20)28(35(23)26)25-15-16-31-29(33-25)32-22-3-2-4-22/h5-10,12-13,15-16,22-23H,2-4,11,14,17-18H2,1H3,(H,31,32,33)
InChIKeyYEXDHMYEARVSRT-UHFFFAOYSA-N
MW515.66 g/mol
LogP6.54
Rot. Bonds9

About N-cyclobutyl-4-[2-(4-fluorophenyl)-5-[(4-methoxyphenyl)methylsulfanylmethyl]-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]pyrimidin-2-amine

N-cyclobutyl-4-[2-(4-fluorophenyl)-5-[(4-methoxyphenyl)methylsulfanylmethyl]-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]pyrimidin-2-amine (PubChem CID 59641260) has the molecular formula C29H30FN5OS and a molecular weight of 515.66 g/mol. Its IUPAC name is N-cyclobutyl-4-[2-(4-fluorophenyl)-5-[(4-methoxyphenyl)methylsulfanylmethyl]-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]pyrimidin-2-amine.

Molecular Properties

Compound NameN-cyclobutyl-4-[2-(4-fluorophenyl)-5-[(4-methoxyphenyl)methylsulfanylmethyl]-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]pyrimidin-2-amine
PubChem CID59641260
Molecular FormulaC29H30FN5OS
Molecular Weight515.66 g/mol
Exact Mass515.22
IUPAC NameN-cyclobutyl-4-[2-(4-fluorophenyl)-5-[(4-methoxyphenyl)methylsulfanylmethyl]-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]pyrimidin-2-amine
SMILESCOc1ccc(CSCC2CCc3nc(-c4ccc(F)cc4)c(-c4ccnc(NC5CCC5)n4)n32)cc1
InChIInChI=1S/C29H30FN5OS/c1-36-24-12-5-19(6-13-24)17-37-18-23-11-14-26-34-27(20-7-9-21(30)10-8-20)28(35(23)26)25-15-16-31-29(33-25)32-22-3-2-4-22/h5-10,12-13,15-16,22-23H,2-4,11,14,17-18H2,1H3,(H,31,32,33)
InChIKeyYEXDHMYEARVSRT-UHFFFAOYSA-N
XLogP6.54
TPSA64.86 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.66
LogP ≤ 56.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-cyclobutyl-4-[2-(4-fluorophenyl)-5-[(4-methoxyphenyl)methylsulfanylmethyl]-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]pyrimidin-2-amine?
The IUPAC name of N-cyclobutyl-4-[2-(4-fluorophenyl)-5-[(4-methoxyphenyl)methylsulfanylmethyl]-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]pyrimidin-2-amine (CID 59641260) is N-cyclobutyl-4-[2-(4-fluorophenyl)-5-[(4-methoxyphenyl)methylsulfanylmethyl]-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]pyrimidin-2-amine.
What is the SMILES notation for N-cyclobutyl-4-[2-(4-fluorophenyl)-5-[(4-methoxyphenyl)methylsulfanylmethyl]-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]pyrimidin-2-amine?
The canonical SMILES for N-cyclobutyl-4-[2-(4-fluorophenyl)-5-[(4-methoxyphenyl)methylsulfanylmethyl]-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]pyrimidin-2-amine is COc1ccc(CSCC2CCc3nc(-c4ccc(F)cc4)c(-c4ccnc(NC5CCC5)n4)n32)cc1.
What is the InChIKey of N-cyclobutyl-4-[2-(4-fluorophenyl)-5-[(4-methoxyphenyl)methylsulfanylmethyl]-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]pyrimidin-2-amine?
The InChIKey is YEXDHMYEARVSRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30FN5OS/c1-36-24-12-5-19(6-13-24)17-37-18-23-11-14-26-34-27(20-7-9-21(30)10-8-20)28(35(23)26)25-15-16-31-29(33-25)32-22-3-2-4-22/h5-10,12-13,15-16,22-23H,2-4,11,14,17-18H2,1H3,(H,31,32,33).
What are the key properties of N-cyclobutyl-4-[2-(4-fluorophenyl)-5-[(4-methoxyphenyl)methylsulfanylmethyl]-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]pyrimidin-2-amine?
N-cyclobutyl-4-[2-(4-fluorophenyl)-5-[(4-methoxyphenyl)methylsulfanylmethyl]-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]pyrimidin-2-amine has a molecular weight of 515.66 g/mol, XLogP of 6.54, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclobutyl-4-[2-(4-fluorophenyl)-5-[(4-methoxyphenyl)methylsulfanylmethyl]-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]pyrimidin-2-amine is sourced from PubChem (CID 59641260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).